(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one

C19H26O5 — CID 163320392

IUPAC(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one
SMILESC[C@H]1C[C@H]2[C@H](C=C[C@@H]3C[C@@H](O)C[C@@H]4C[C@H](O)C(=C[C@H]23)C(=O)O4)[C@H]1O
InChIInChI=1S/C19H26O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,17-18,20-22H,4-7H2,1H3/t9-,10+,11+,12+,13-,14-,15-,17-,18-/m0/s1
InChIKeyHEXXSWFPGXPBFK-RLQWRUNPSA-N
MW334.41 g/mol
LogP1.18
Rot. Bonds

About (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one

(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one (PubChem CID 163320392) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one.

Molecular Properties

Compound Name(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one
PubChem CID163320392
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one
SMILESC[C@H]1C[C@H]2[C@H](C=C[C@@H]3C[C@@H](O)C[C@@H]4C[C@H](O)C(=C[C@H]23)C(=O)O4)[C@H]1O
InChIInChI=1S/C19H26O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,17-18,20-22H,4-7H2,1H3/t9-,10+,11+,12+,13-,14-,15-,17-,18-/m0/s1
InChIKeyHEXXSWFPGXPBFK-RLQWRUNPSA-N
XLogP1.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one with MolForge

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Related Compounds

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CID 101257668
[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate
CID 10621141
(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
CID 10019526
(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163052049
7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane
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(1S,2R,5S,7R,9R,10S,14S,15S,19R)-19-ethyl-7,15-dihydroxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 135746464
(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione
CID 54720493
(1R,2R,6S,7Z,9S,11S)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
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(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
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(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one?
The IUPAC name of (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one (CID 163320392) is (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one.
What is the SMILES notation for (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one?
The canonical SMILES for (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one is C[C@H]1C[C@H]2[C@H](C=C[C@@H]3C[C@@H](O)C[C@@H]4C[C@H](O)C(=C[C@H]23)C(=O)O4)[C@H]1O.
What is the InChIKey of (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one?
The InChIKey is HEXXSWFPGXPBFK-RLQWRUNPSA-N. The full InChI is InChI=1S/C19H26O5/c1-9-4-15-13(18(9)22)3-2-10-5-11(20)6-12-7-17(21)16(8-14(10)15)19(23)24-12/h2-3,8-15,17-18,20-22H,4-7H2,1H3/t9-,10+,11+,12+,13-,14-,15-,17-,18-/m0/s1.
What are the key properties of (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one?
(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one has a molecular weight of 334.41 g/mol, XLogP of 1.18, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one is sourced from PubChem (CID 163320392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).