(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

C20H30O4 — CID 163011596

IUPAC(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILESC/C1=C\CC[C@@](C)(O)/C=C/[C@@](O)(C(C)C)CCC2=C[C@H](C1)OC2=O
InChIInChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20+/m0/s1
InChIKeyBPBFBKOCADVWMK-PINCUNOESA-N
MW334.46 g/mol
LogP3.44
Rot. Bonds1

About (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one (PubChem CID 163011596) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one.

Molecular Properties

Compound Name(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
PubChem CID163011596
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILESC/C1=C\CC[C@@](C)(O)/C=C/[C@@](O)(C(C)C)CCC2=C[C@H](C1)OC2=O
InChIInChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20+/m0/s1
InChIKeyBPBFBKOCADVWMK-PINCUNOESA-N
XLogP3.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,5Z,7S,10R,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889432
(4S,5Z,7S,10S,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889434
7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 75239044
(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
CID 163112532
(1S,2E,4S,7E,11S,12S)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163108720
(4R,5E,7E,10E,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 163188442
(4R,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 162955521
(1Z,5S,9R,10E,12S)-5,9-dihydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,10-diene-6,14-dione
CID 163113706
(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
CID 10756926
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445

Frequently Asked Questions

What is the IUPAC name of (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The IUPAC name of (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one (CID 163011596) is (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one.
What is the SMILES notation for (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The canonical SMILES for (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one is C/C1=C\CC[C@@](C)(O)/C=C/[C@@](O)(C(C)C)CCC2=C[C@H](C1)OC2=O.
What is the InChIKey of (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The InChIKey is BPBFBKOCADVWMK-PINCUNOESA-N. The full InChI is InChI=1S/C20H30O4/c1-14(2)20(23)9-7-16-13-17(24-18(16)21)12-15(3)6-5-8-19(4,22)10-11-20/h6,10-11,13-14,17,22-23H,5,7-9,12H2,1-4H3/b11-10+,15-6+/t17-,19+,20+/m0/s1.
What are the key properties of (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one has a molecular weight of 334.46 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one is sourced from PubChem (CID 163011596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).