(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one

C20H34O5 — CID 163025099

IUPAC(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
SMILESCC1=CCC[C@@](C)(O)[C@H]2C[C@H](CC[C@](C)(O)[C@H](O)CC1)[C@@H](C)C(=O)O2
InChIInChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3/t14-,15+,16-,17-,19+,20-/m1/s1
InChIKeyFZQSMOGFOFEWKN-GHSJJHLASA-N
MW354.49 g/mol
LogP2.72
Rot. Bonds

About (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one

(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one (PubChem CID 163025099) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one.

Molecular Properties

Compound Name(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
PubChem CID163025099
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
SMILESCC1=CCC[C@@](C)(O)[C@H]2C[C@H](CC[C@](C)(O)[C@H](O)CC1)[C@@H](C)C(=O)O2
InChIInChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3/t14-,15+,16-,17-,19+,20-/m1/s1
InChIKeyFZQSMOGFOFEWKN-GHSJJHLASA-N
XLogP2.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one with MolForge

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Related Compounds

(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155553236
12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-ene-5,15-dione
CID 163109260
(1S,3R,4R,7E,11R,12S,15S)-3,4,11-trihydroxy-4,8,12,15-tetramethyl-13-oxabicyclo[10.3.2]heptadec-7-en-14-one
CID 163001134
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
(3S,3aS,6S,7R,10E,11aS)-6,7-dihydroxy-3,6,10-trimethyl-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one
CID 11357666
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
[(3aS,5S,6S,9E,14S,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,13,14,15,15a-decahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
CID 102376080
(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one
CID 10760163
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140
(1R,2R,5E,7E,11E)-2,8,12-trimethyl-5-prop-1-en-2-ylcyclotetradeca-5,7,11-triene-1,2-diol
CID 162859967
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 15970134

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
The IUPAC name of (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one (CID 163025099) is (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one.
What is the SMILES notation for (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
The canonical SMILES for (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one is CC1=CCC[C@@](C)(O)[C@H]2C[C@H](CC[C@](C)(O)[C@H](O)CC1)[C@@H](C)C(=O)O2.
What is the InChIKey of (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
The InChIKey is FZQSMOGFOFEWKN-GHSJJHLASA-N. The full InChI is InChI=1S/C20H34O5/c1-13-6-5-10-20(4,24)17-12-15(14(2)18(22)25-17)9-11-19(3,23)16(21)8-7-13/h6,14-17,21,23-24H,5,7-12H2,1-4H3/t14-,15+,16-,17-,19+,20-/m1/s1.
What are the key properties of (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one?
(1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one has a molecular weight of 354.49 g/mol, XLogP of 2.72, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,12R,13R,16R)-4,5,12-trihydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadec-8-en-15-one is sourced from PubChem (CID 163025099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).