methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate

C52H58O11 — CID 101420415

IUPACmethyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@]2(OC(CCC[C@@H](OCc3ccccc3)[C@H](C)Cc3ccccc3)(OC)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@]1(O)COCc1ccccc1
InChIInChI=1S/C52H58O11/c1-38(32-39-20-9-4-10-21-39)44(59-34-41-24-13-6-14-25-41)30-19-31-51(57-3)45(60-35-42-26-15-7-16-27-42)46(61-36-43-28-17-8-18-29-43)52(63-51)49(54)62-47(48(53)56-2)50(52,55)37-58-33-40-22-11-5-12-23-40/h4-18,20-29,38,44-47,55H,19,30-37H2,1-3H3/t38-,44-,45-,46-,47-,50+,51?,52+/m1/s1
InChIKeyJFHYIONVUMDQMB-QPXUKUGESA-N
MW859.03 g/mol
LogP7.95
Rot. Bonds22

About methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate

methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate (PubChem CID 101420415) has the molecular formula C52H58O11 and a molecular weight of 859.03 g/mol. Its IUPAC name is methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate
PubChem CID101420415
Molecular FormulaC52H58O11
Molecular Weight859.03 g/mol
Exact Mass858.40
IUPAC Namemethyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)[C@]2(OC(CCC[C@@H](OCc3ccccc3)[C@H](C)Cc3ccccc3)(OC)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@]1(O)COCc1ccccc1
InChIInChI=1S/C52H58O11/c1-38(32-39-20-9-4-10-21-39)44(59-34-41-24-13-6-14-25-41)30-19-31-51(57-3)45(60-35-42-26-15-7-16-27-42)46(61-36-43-28-17-8-18-29-43)52(63-51)49(54)62-47(48(53)56-2)50(52,55)37-58-33-40-22-11-5-12-23-40/h4-18,20-29,38,44-47,55H,19,30-37H2,1-3H3/t38-,44-,45-,46-,47-,50+,51?,52+/m1/s1
InChIKeyJFHYIONVUMDQMB-QPXUKUGESA-N
XLogP7.95
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.03
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-(11-phenyl-undecanoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44352923
(6S,7R)-1-((R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid 3-benzyl ester
CID 44355861
(1S,3S,4S,5R,6R,7R)-1-((E)-(4R,5S)-4-Acetoxy-3,5-dimethyl-6-phenyl-hex-2-enyl)-6-((4R,6S)-4,6-dimethyl-octanoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44340056
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-(7-phenyl-heptanoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460622
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-cyclohexanecarbonyloxy-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460623
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-(2-cyclohexyl-acetoxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460625
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-benzoyloxy-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 460626
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155538545
Maculalactone J
CID 139585309
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Benzoyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44323969
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482099
benzyl (2S)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 45482100

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate (CID 101420415) is methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@H]1OC(=O)[C@]2(OC(CCC[C@@H](OCc3ccccc3)[C@H](C)Cc3ccccc3)(OC)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@]1(O)COCc1ccccc1.
What is the InChIKey of methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate?
The InChIKey is JFHYIONVUMDQMB-QPXUKUGESA-N. The full InChI is InChI=1S/C52H58O11/c1-38(32-39-20-9-4-10-21-39)44(59-34-41-24-13-6-14-25-41)30-19-31-51(57-3)45(60-35-42-26-15-7-16-27-42)46(61-36-43-28-17-8-18-29-43)52(63-51)49(54)62-47(48(53)56-2)50(52,55)37-58-33-40-22-11-5-12-23-40/h4-18,20-29,38,44-47,55H,19,30-37H2,1-3H3/t38-,44-,45-,46-,47-,50+,51?,52+/m1/s1.
What are the key properties of methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate?
methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate has a molecular weight of 859.03 g/mol, XLogP of 7.95, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 101420415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).