(4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene

C32H52 — CID 176838554

IUPAC(4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene
SMILESC=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)CCC2[C@@H]2CCC(C(C)(C)C)=CC12
InChIInChI=1S/C32H52/c1-9-10-19-32(8,22-13-11-12-14-22)29-27-20-23(30(2,3)4)15-17-25(27)26-18-16-24(21-28(26)29)31(5,6)7/h9,20-22,25-29H,1,10-19H2,2-8H3/t25-,26?,27?,28?,29?,32?/m0/s1
InChIKeyGAVZWIZXMWTYKB-JRVHRHKGSA-N
MW436.77 g/mol
LogP9.78
Rot. Bonds5

About (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene

(4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene (PubChem CID 176838554) has the molecular formula C32H52 and a molecular weight of 436.77 g/mol. Its IUPAC name is (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene.

Molecular Properties

Compound Name(4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene
PubChem CID176838554
Molecular FormulaC32H52
Molecular Weight436.77 g/mol
Exact Mass436.41
IUPAC Name(4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene
SMILESC=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)CCC2[C@@H]2CCC(C(C)(C)C)=CC12
InChIInChI=1S/C32H52/c1-9-10-19-32(8,22-13-11-12-14-22)29-27-20-23(30(2,3)4)15-17-25(27)26-18-16-24(21-28(26)29)31(5,6)7/h9,20-22,25-29H,1,10-19H2,2-8H3/t25-,26?,27?,28?,29?,32?/m0/s1
InChIKeyGAVZWIZXMWTYKB-JRVHRHKGSA-N
XLogP9.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene with MolForge

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Launch Full Analysis

Related Compounds

carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
CID 162276882
2,7-dibutyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 144816897
2,7-ditert-butyl-9-[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-en-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140577060
1-(2-methylhex-5-en-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 123685211
2-(2-cyclopentyl-2-methylhex-5-enyl)piperidine
CID 58418700
butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene
CID 162276918
1-(3-tert-butylcyclohex-2-en-1-yl)but-3-en-2-one
CID 159191430
1-cyclohexyl-4-(2-methylhex-5-en-2-yl)benzene
CID 90932670
[3-[4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl(diphenyl)methyl]cyclopentyl]-but-3-enyl-dimethylsilane;2-tert-butyl-9-(2-cyclopentylhept-6-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;9-(2-cyclopentylhept-6-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;hexakis(dichlorozirconium(2+));9-[[3-(2-methylhex-5-en-2-yl)cyclopentyl]-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 162276833
9-(1-cyclopentyl-1-phenylhex-5-enyl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 58883143
9-(1-cyclopentyl-1-phenylpent-4-enyl)-9H-fluorene
CID 91324223
2-(cyclopentylamino)-2-methylhex-5-enenitrile
CID 104655926

Frequently Asked Questions

What is the IUPAC name of (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene?
The IUPAC name of (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene (CID 176838554) is (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene.
What is the SMILES notation for (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene?
The canonical SMILES for (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene is C=CCCC(C)(C1CCCC1)C1C2C=C(C(C)(C)C)CCC2[C@@H]2CCC(C(C)(C)C)=CC12.
What is the InChIKey of (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene?
The InChIKey is GAVZWIZXMWTYKB-JRVHRHKGSA-N. The full InChI is InChI=1S/C32H52/c1-9-10-19-32(8,22-13-11-12-14-22)29-27-20-23(30(2,3)4)15-17-25(27)26-18-16-24(21-28(26)29)31(5,6)7/h9,20-22,25-29H,1,10-19H2,2-8H3/t25-,26?,27?,28?,29?,32?/m0/s1.
What are the key properties of (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene?
(4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene has a molecular weight of 436.77 g/mol, XLogP of 9.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4,4a,4b,5,6,8a,9,9a-octahydro-3H-fluorene is sourced from PubChem (CID 176838554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).