(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione

C19H22O7 — CID 11035822

IUPAC(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@@H]32
InChIInChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1
InChIKeyCVLVYBSPYHCGGU-VQXUUFQGSA-N
MW362.38 g/mol
LogP-0.22
Rot. Bonds

About (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione

(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione (PubChem CID 11035822) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione
PubChem CID11035822
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione
SMILESCC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@@H]32
InChIInChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1
InChIKeyCVLVYBSPYHCGGU-VQXUUFQGSA-N
XLogP-0.22
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione?
The IUPAC name of (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione (CID 11035822) is (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione is CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@@H]32.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione?
The InChIKey is CVLVYBSPYHCGGU-VQXUUFQGSA-N. The full InChI is InChI=1S/C19H22O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h4,8,11-15,22-23H,5-6H2,1-3H3/t8-,11+,12+,13-,14+,15-,17-,18-,19+/m0/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione?
(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione has a molecular weight of 362.38 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione is sourced from PubChem (CID 11035822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).