(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione

C20H28O4 — CID 101346289

IUPAC(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione
SMILESCC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2C1=O)C3(C)C
InChIInChI=1S/C20H28O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,23-24H,6-8H2,1-5H3/b15-10-/t11-,13+,14-,19+,20+/m1/s1
InChIKeyFBVWSXCVYVNYII-XPKHVHIMSA-N
MW332.44 g/mol
LogP2.59
Rot. Bonds

About (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione

(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione (PubChem CID 101346289) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione.

Molecular Properties

Compound Name(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione
PubChem CID101346289
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione
SMILESCC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2C1=O)C3(C)C
InChIInChI=1S/C20H28O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,23-24H,6-8H2,1-5H3/b15-10-/t11-,13+,14-,19+,20+/m1/s1
InChIKeyFBVWSXCVYVNYII-XPKHVHIMSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione?
The IUPAC name of (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione (CID 101346289) is (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione.
What is the SMILES notation for (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione?
The canonical SMILES for (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione is CC1=C[C@@]2(O)C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C\2C1=O)C3(C)C.
What is the InChIKey of (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione?
The InChIKey is FBVWSXCVYVNYII-XPKHVHIMSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,23-24H,6-8H2,1-5H3/b15-10-/t11-,13+,14-,19+,20+/m1/s1.
What are the key properties of (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione?
(1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione has a molecular weight of 332.44 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S,10S,11E)-1,10-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-diene-2,13-dione is sourced from PubChem (CID 101346289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).