(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

C20H32O3 — CID 156676433

IUPAC(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
SMILESC=C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](C)[C@@H]1O
InChIInChI=1S/C20H32O3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21)16(19)20/h6,12-13,15-17,22-23H,1,7-11H2,2-5H3/t12-,13-,15-,16?,17+,18-,19+,20+/m1/s1
InChIKeyOBUUFWIMEGVAQS-MOZHYOCDSA-N
MW320.47 g/mol
LogP3.34
Rot. Bonds1

About (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

(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 (PubChem CID 156676433) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156676433
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESC=C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](C)[C@@H]1O
InChIInChI=1S/C20H32O3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21)16(19)20/h6,12-13,15-17,22-23H,1,7-11H2,2-5H3/t12-,13-,15-,16?,17+,18-,19+,20+/m1/s1
InChIKeyOBUUFWIMEGVAQS-MOZHYOCDSA-N
XLogP3.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@]1(C)C[C@@H](O)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@H](C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is OBUUFWIMEGVAQS-MOZHYOCDSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21)16(19)20/h6,12-13,15-17,22-23H,1,7-11H2,2-5H3/t12-,13-,15-,16?,17+,18-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.47 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156676433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).