methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate

C27H40O8 — CID 139585786

IUPACmethyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
SMILESC=C1[C@]2(C)C[C@@H]3[C@@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@@]3(C)[C@@]1(C(=O)OC)C(=O)[C@](C)(O)C2=O
InChIInChI=1S/C27H40O8/c1-15-24(5)14-17-23(4,12-11-18(28)34-8)16(22(2,3)32)10-13-25(17,6)27(15,21(31)35-9)20(30)26(7,33)19(24)29/h16-17,32-33H,1,10-14H2,2-9H3/t16-,17+,23-,24-,25+,26+,27+/m0/s1
InChIKeyJRXXIWDNTKRQEY-XEOWCUFHSA-N
MW492.61 g/mol
LogP2.78
Rot. Bonds5

About methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate

methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate (PubChem CID 139585786) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
PubChem CID139585786
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Namemethyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
SMILESC=C1[C@]2(C)C[C@@H]3[C@@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@@]3(C)[C@@]1(C(=O)OC)C(=O)[C@](C)(O)C2=O
InChIInChI=1S/C27H40O8/c1-15-24(5)14-17-23(4,12-11-18(28)34-8)16(22(2,3)32)10-13-25(17,6)27(15,21(31)35-9)20(30)26(7,33)19(24)29/h16-17,32-33H,1,10-14H2,2-9H3/t16-,17+,23-,24-,25+,26+,27+/m0/s1
InChIKeyJRXXIWDNTKRQEY-XEOWCUFHSA-N
XLogP2.78
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate with MolForge

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Related Compounds

methyl 11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate
CID 162867777
methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate
CID 156581773
methyl (1R,2S,5S,6R,9S,10R,11S,12R,14R,16S)-10,16-dihydroxy-2,6,11,14,16-pentamethyl-18-methylidene-8,15,17-trioxo-7-oxapentacyclo[12.3.1.16,9.02,12.05,11]nonadecane-1-carboxylate
CID 156581769
3-[(1S,2R,6R,7R,9S,11R)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-prop-1-en-2-yl-6-tricyclo[7.3.1.02,7]tridec-4-enyl]propanoic acid
CID 56602274
methyl (1R,2S,4S,5S,10S,11S,13R,15S)-4,15-dihydroxy-2,6,6,10,13,15-hexamethyl-17-methylidene-7,14,16-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-8-ene-1-carboxylate
CID 170988890
3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid
CID 170989753
methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
CID 162868049
methyl 3-[(5aS,8R,9S,9aR)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
CID 56839853
methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 90999483
(1R,2R,4aR,4bR,6aS,10aS)-1-(2-carboxyethyl)-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-11-oxo-2,3,4,5,6,7,8,10,10a,10b,12,12a-dodecahydrochrysene-6a-carboxylic acid
CID 50900035
methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162853632
methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162886909

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate (CID 139585786) is methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate is C=C1[C@]2(C)C[C@@H]3[C@@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@@]3(C)[C@@]1(C(=O)OC)C(=O)[C@](C)(O)C2=O.
What is the InChIKey of methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate?
The InChIKey is JRXXIWDNTKRQEY-XEOWCUFHSA-N. The full InChI is InChI=1S/C27H40O8/c1-15-24(5)14-17-23(4,12-11-18(28)34-8)16(22(2,3)32)10-13-25(17,6)27(15,21(31)35-9)20(30)26(7,33)19(24)29/h16-17,32-33H,1,10-14H2,2-9H3/t16-,17+,23-,24-,25+,26+,27+/m0/s1.
What are the key properties of methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate?
methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R,6R,7R,9S,11R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-6-(3-methoxy-3-oxopropyl)-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxotricyclo[7.3.1.02,7]tridecane-1-carboxylate is sourced from PubChem (CID 139585786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).