(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one

C21H34O2 — CID 58306379

IUPAC(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)C(C)CC[C@]3(CCC(C)C32)[C@@H](C)C1=O
InChIInChI=1S/C21H34O2/c1-7-19(5)12-16(22)20(6)14(3)9-11-21(15(4)18(19)23)10-8-13(2)17(20)21/h7,13-17,22H,1,8-12H2,2-6H3/t13?,14?,15-,16+,17?,19+,20-,21+/m0/s1
InChIKeyCHFONWVHWFUBEX-XZBBBLCYSA-N
MW318.50 g/mol
LogP4.62
Rot. Bonds1

About (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one

(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one (PubChem CID 58306379) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one.

Molecular Properties

Compound Name(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
PubChem CID58306379
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)C(C)CC[C@]3(CCC(C)C32)[C@@H](C)C1=O
InChIInChI=1S/C21H34O2/c1-7-19(5)12-16(22)20(6)14(3)9-11-21(15(4)18(19)23)10-8-13(2)17(20)21/h7,13-17,22H,1,8-12H2,2-6H3/t13?,14?,15-,16+,17?,19+,20-,21+/m0/s1
InChIKeyCHFONWVHWFUBEX-XZBBBLCYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one with MolForge

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Related Compounds

(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
(2R,4S,6R,7R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-4-prop-1-enyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158394538
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
CID 53495821
2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
CID 172809647
(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158341754
[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate
CID 10276034
(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
(1S,2R,4S,7R,8S,14R)-4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,9-dione
CID 164710685
S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate
CID 59439290
(2R,4R,6R,7R,9R,14R)-4-butylsulfanyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 59439227
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)carbamic acid
CID 172710301
4-ethenyl-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-6-ol
CID 590916

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The IUPAC name of (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one (CID 58306379) is (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one.
What is the SMILES notation for (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The canonical SMILES for (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one is C=C[C@]1(C)C[C@@H](O)[C@]2(C)C(C)CC[C@]3(CCC(C)C32)[C@@H](C)C1=O.
What is the InChIKey of (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one?
The InChIKey is CHFONWVHWFUBEX-XZBBBLCYSA-N. The full InChI is InChI=1S/C21H34O2/c1-7-19(5)12-16(22)20(6)14(3)9-11-21(15(4)18(19)23)10-8-13(2)17(20)21/h7,13-17,22H,1,8-12H2,2-6H3/t13?,14?,15-,16+,17?,19+,20-,21+/m0/s1.
What are the key properties of (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one?
(1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one has a molecular weight of 318.50 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R,7R,9R)-4-ethenyl-6-hydroxy-2,4,7,9,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-3-one is sourced from PubChem (CID 58306379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).