(1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene

C21H32O — CID 10063393

IUPAC(1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene
SMILESCO/C=C1/CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23C=C[C@H]13
InChIInChI=1S/C21H32O/c1-19(2)10-5-11-20(3)17(19)9-13-21-12-8-16(21)15(14-22-4)6-7-18(20)21/h8,12,14,16-18H,5-7,9-11,13H2,1-4H3/b15-14-/t16-,17+,18-,20+,21+/m1/s1
InChIKeyXACMFMFGNADBPA-HKPDGKSTSA-N
MW300.49 g/mol
LogP5.73
Rot. Bonds1

About (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene

(1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene (PubChem CID 10063393) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene.

Molecular Properties

Compound Name(1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene
PubChem CID10063393
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene
SMILESCO/C=C1/CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23C=C[C@H]13
InChIInChI=1S/C21H32O/c1-19(2)10-5-11-20(3)17(19)9-13-21-12-8-16(21)15(14-22-4)6-7-18(20)21/h8,12,14,16-18H,5-7,9-11,13H2,1-4H3/b15-14-/t16-,17+,18-,20+,21+/m1/s1
InChIKeyXACMFMFGNADBPA-HKPDGKSTSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene with MolForge

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Related Compounds

(1R,4S,9S,10R,14R)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene-13-carbonitrile
CID 11231428
(4bS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene
CID 144894862
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(2S,4S,4aR,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol
CID 162949127
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419
(2S,4aR,4bS,8aS)-4b,8,8-trimethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
CID 10966872
CID 59886608
CID 59886608
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enal
CID 162934591
(1S,3aS,7aR)-1-methoxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 90388768
methyl (1R,5aS,9aS,9bR)-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1-carboxylate
CID 163109245
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
[(E)-[(1R,4bS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate
CID 86579262

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene?
The IUPAC name of (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene (CID 10063393) is (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene.
What is the SMILES notation for (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene?
The canonical SMILES for (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene is CO/C=C1/CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23C=C[C@H]13.
What is the InChIKey of (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene?
The InChIKey is XACMFMFGNADBPA-HKPDGKSTSA-N. The full InChI is InChI=1S/C21H32O/c1-19(2)10-5-11-20(3)17(19)9-13-21-12-8-16(21)15(14-22-4)6-7-18(20)21/h8,12,14,16-18H,5-7,9-11,13H2,1-4H3/b15-14-/t16-,17+,18-,20+,21+/m1/s1.
What are the key properties of (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene?
(1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene has a molecular weight of 300.49 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,10R,13Z,14S)-13-(methoxymethylidene)-5,5,9-trimethyltetracyclo[8.6.0.01,14.04,9]hexadec-15-ene is sourced from PubChem (CID 10063393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).