(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one

C21H32O3 — CID 166626168

IUPAC(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H32O3/c1-7-19(5)11-15(22)20(6)13(3)8-9-21(14(4)18(19)24)10-12(2)16(23)17(20)21/h7,13-15,17-18,22,24H,1-2,8-11H2,3-6H3/t13-,14+,15-,17+,18+,19-,20+,21+/m1/s1
InChIKeyLKHMGPZAMPADRE-TWGYPCCDSA-N
MW332.48 g/mol
LogP3.51
Rot. Bonds1

About (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one

(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one (PubChem CID 166626168) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
PubChem CID166626168
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C21H32O3/c1-7-19(5)11-15(22)20(6)13(3)8-9-21(14(4)18(19)24)10-12(2)16(23)17(20)21/h7,13-15,17-18,22,24H,1-2,8-11H2,3-6H3/t13-,14+,15-,17+,18+,19-,20+,21+/m1/s1
InChIKeyLKHMGPZAMPADRE-TWGYPCCDSA-N
XLogP3.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
The IUPAC name of (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one (CID 166626168) is (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one.
What is the SMILES notation for (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
The canonical SMILES for (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one is C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
The InChIKey is LKHMGPZAMPADRE-TWGYPCCDSA-N. The full InChI is InChI=1S/C21H32O3/c1-7-19(5)11-15(22)20(6)13(3)8-9-21(14(4)18(19)24)10-12(2)16(23)17(20)21/h7,13-15,17-18,22,24H,1-2,8-11H2,3-6H3/t13-,14+,15-,17+,18+,19-,20+,21+/m1/s1.
What are the key properties of (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one?
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one has a molecular weight of 332.48 g/mol, XLogP of 3.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyl-10-methylidenetricyclo[5.4.3.01,8]tetradecan-9-one is sourced from PubChem (CID 166626168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).