(3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene

C30H50O — CID 162819821

IUPAC(3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
SMILESC=C1CCCC(C)(C)[C@@H]1CC=C(C)[C@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C30H50O/c1-21-11-9-17-27(3,4)23(21)13-12-22(2)24-14-15-26-29(7)19-10-18-28(5,6)25(29)16-20-30(26,8)31-24/h12,23-26H,1,9-11,13-20H2,2-8H3/t23-,24-,25+,26-,29+,30-/m1/s1
InChIKeyWWFTURKYNBLKQQ-UTEIWQJVSA-N
MW426.73 g/mol
LogP8.89
Rot. Bonds3

About (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene

(3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene (PubChem CID 162819821) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene.

Molecular Properties

Compound Name(3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
PubChem CID162819821
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
SMILESC=C1CCCC(C)(C)[C@@H]1CC=C(C)[C@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C30H50O/c1-21-11-9-17-27(3,4)23(21)13-12-22(2)24-14-15-26-29(7)19-10-18-28(5,6)25(29)16-20-30(26,8)31-24/h12,23-26H,1,9-11,13-20H2,2-8H3/t23-,24-,25+,26-,29+,30-/m1/s1
InChIKeyWWFTURKYNBLKQQ-UTEIWQJVSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene?
The IUPAC name of (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene (CID 162819821) is (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene.
What is the SMILES notation for (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene?
The canonical SMILES for (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene is C=C1CCCC(C)(C)[C@@H]1CC=C(C)[C@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1.
What is the InChIKey of (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene?
The InChIKey is WWFTURKYNBLKQQ-UTEIWQJVSA-N. The full InChI is InChI=1S/C30H50O/c1-21-11-9-17-27(3,4)23(21)13-12-22(2)24-14-15-26-29(7)19-10-18-28(5,6)25(29)16-20-30(26,8)31-24/h12,23-26H,1,9-11,13-20H2,2-8H3/t23-,24-,25+,26-,29+,30-/m1/s1.
What are the key properties of (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene?
(3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene has a molecular weight of 426.73 g/mol, XLogP of 8.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,6aS,10aS,10bR)-3-[4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]but-2-en-2-yl]-4a,7,7,10a-tetramethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene is sourced from PubChem (CID 162819821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).