(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione

C20H30O4 — CID 177444012

IUPAC(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
SMILESC=C[C@]1(C)C[C@@H](O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC(=O)[C@@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-6-18(4)10-15(23)19(5)11(2)14(22)9-20(12(3)17(18)24)8-7-13(21)16(19)20/h6,11-12,15-17,23-24H,1,7-10H2,2-5H3/t11-,12-,15+,16-,17-,18+,19-,20+/m0/s1
InChIKeyZCQXMVNGVBHRQL-REAOGIBKSA-N
MW334.46 g/mol
LogP2.52
Rot. Bonds1

About (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione

(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione (PubChem CID 177444012) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
PubChem CID177444012
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
SMILESC=C[C@]1(C)C[C@@H](O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC(=O)[C@@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-6-18(4)10-15(23)19(5)11(2)14(22)9-20(12(3)17(18)24)8-7-13(21)16(19)20/h6,11-12,15-17,23-24H,1,7-10H2,2-5H3/t11-,12-,15+,16-,17-,18+,19-,20+/m0/s1
InChIKeyZCQXMVNGVBHRQL-REAOGIBKSA-N
XLogP2.52
TPSA74.60 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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433
(2R,3S,4S,6R,7R,14R)-4-ethenyl-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 59804762
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 123677066
(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol
CID 172942953
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 10117183
[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(azetidin-3-yloxycarbonyl)carbamate
CID 10300550

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione?
The IUPAC name of (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione (CID 177444012) is (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione.
What is the SMILES notation for (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione?
The canonical SMILES for (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione is C=C[C@]1(C)C[C@@H](O)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC(=O)[C@@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione?
The InChIKey is ZCQXMVNGVBHRQL-REAOGIBKSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-18(4)10-15(23)19(5)11(2)14(22)9-20(12(3)17(18)24)8-7-13(21)16(19)20/h6,11-12,15-17,23-24H,1,7-10H2,2-5H3/t11-,12-,15+,16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione?
(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione has a molecular weight of 334.46 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione is sourced from PubChem (CID 177444012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).