(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione

C19H28O4 — CID 163027803

IUPAC(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione
SMILESC=C1CC[C@@H]2CCC(=O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C
InChIInChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14-15,20,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,19-/m1/s1
InChIKeyHZQWADRFALGEMB-RWWSSNQSSA-N
MW320.43 g/mol
LogP2.73
Rot. Bonds

About (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione

(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione (PubChem CID 163027803) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione.

Molecular Properties

Compound Name(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione
PubChem CID163027803
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione
SMILESC=C1CC[C@@H]2CCC(=O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C
InChIInChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14-15,20,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,19-/m1/s1
InChIKeyHZQWADRFALGEMB-RWWSSNQSSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione with MolForge

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Related Compounds

(1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-6-(hydroxymethyl)-1,2-dimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
CID 24978614
(1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
CID 44143718
Yucalexin P15
CID 131752048
Cespihypotin T
CID 25147575
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
(3R)-4alpha,4aalpha-Dimethyl-3beta,6beta-dihydroxy-1,2,3,4,4a,5,6,7-octahydro-6alpha-isopropenylnaphthalen-7-one
CID 14543486
Cespitularin M
CID 16083139
Cespitularin N
CID 16083140
Cespitulactone A
CID 16083143
(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
CID 10490011
Laevinol B
CID 5326375
Laevinol C
CID 5326386

Frequently Asked Questions

What is the IUPAC name of (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione?
The IUPAC name of (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione (CID 163027803) is (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione.
What is the SMILES notation for (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione?
The canonical SMILES for (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione is C=C1CC[C@@H]2CCC(=O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C.
What is the InChIKey of (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione?
The InChIKey is HZQWADRFALGEMB-RWWSSNQSSA-N. The full InChI is InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14-15,20,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,19-/m1/s1.
What are the key properties of (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione?
(1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione has a molecular weight of 320.43 g/mol, XLogP of 2.73, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,6S,11R)-1,6-dihydroxy-4,15,15-trimethyl-8-methylidenebicyclo[9.3.1]pentadec-4-ene-2,14-dione is sourced from PubChem (CID 163027803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).