[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate

C17H22O7 — CID 10640733

IUPAC[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@]23CC(=O)O[C@@]2(C)CC[C@]3(O)[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C17H22O7/c1-9(18)23-11-15(4)12(20)22-8-13(15,2)17(21)6-5-14(3)16(11,17)7-10(19)24-14/h11,21H,5-8H2,1-4H3/t11-,13+,14-,15-,16+,17-/m0/s1
InChIKeyXBXBHWWUIPMADO-ACPRQPMVSA-N
MW338.36 g/mol
LogP0.72
Rot. Bonds1

About [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate

[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate (PubChem CID 10640733) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
PubChem CID10640733
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@]23CC(=O)O[C@@]2(C)CC[C@]3(O)[C@]2(C)COC(=O)[C@]12C
InChIInChI=1S/C17H22O7/c1-9(18)23-11-15(4)12(20)22-8-13(15,2)17(21)6-5-14(3)16(11,17)7-10(19)24-14/h11,21H,5-8H2,1-4H3/t11-,13+,14-,15-,16+,17-/m0/s1
InChIKeyXBXBHWWUIPMADO-ACPRQPMVSA-N
XLogP0.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate with MolForge

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Related Compounds

(1S,5R,8S,9R)-9-acetyl-8-hydroxy-5,9-dimethyl-4,11-dioxatricyclo[6.5.0.01,5]tridecane-3,12-dione
CID 163076264
(1S,2S,6S,7R,9S,15S)-15-hydroxy-2,6,9-trimethyl-4,8,13-trioxapentacyclo[7.4.2.01,10.02,6.07,10]pentadecane-5,12-dione
CID 58682004
(1R,7S,9S)-15-hydroxy-2,6,9-trimethyl-4,8,13-trioxapentacyclo[7.4.2.01,10.02,6.07,10]pentadecane-5,12-dione
CID 71013011
[(1R,2R,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-2-yl]methyl acetate
CID 124837022
(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one
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[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] acetate
CID 162932740
(4-methyl-2-oxo-1,3-dioxolan-4-yl) acetate
CID 147022523
2-[(3aR,4R,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetic acid
CID 99985601
(5R)-5-methyl-5-[(3R,5R)-3,4,5-trihydroxy-1,4-dimethylcyclohexyl]oxolan-2-one
CID 170989083
2-(2,6,8,12-tetrahydroxy-7,11-dimethyl-14-oxo-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-4-yl)propyl acetate
CID 162789552
[(4S,6R,6aS,9R,10S,10aS)-6,10-diacetyloxy-3-(ethoxymethyl)-6a,9-dihydroxy-6,9-dimethyl-2-oxo-5,7,8,10-tetrahydro-4H-benzo[h][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 131848006

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
The IUPAC name of [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate (CID 10640733) is [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate is CC(=O)O[C@@H]1[C@]23CC(=O)O[C@@]2(C)CC[C@]3(O)[C@]2(C)COC(=O)[C@]12C.
What is the InChIKey of [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
The InChIKey is XBXBHWWUIPMADO-ACPRQPMVSA-N. The full InChI is InChI=1S/C17H22O7/c1-9(18)23-11-15(4)12(20)22-8-13(15,2)17(21)6-5-14(3)16(11,17)7-10(19)24-14/h11,21H,5-8H2,1-4H3/t11-,13+,14-,15-,16+,17-/m0/s1.
What are the key properties of [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate?
[(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate has a molecular weight of 338.36 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,7S,8S,11S)-8-hydroxy-3,7,11-trimethyl-4,13-dioxo-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecan-2-yl] acetate is sourced from PubChem (CID 10640733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).