(4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

C32H44 — CID 59916256

IUPAC(4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC(C)(C1CC[C@@H](C2(C)C3CC4CC(C3)CC2C4)C1)C1C2C=CC=C[C@H]2[C@H]2C=CC=CC12
InChIInChI=1S/C32H44/c1-31(2,30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30)22-12-13-23(19-22)32(3)24-15-20-14-21(17-24)18-25(32)16-20/h4-11,20-30H,12-19H2,1-3H3/t20?,21?,22?,23-,24?,25?,26-,27+,28?,29?,30?,32?/m1/s1
InChIKeyKPSRXNCRKIGQRD-YIINEMJQSA-N
MW428.70 g/mol
LogP8.24
Rot. Bonds3

About (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

(4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (PubChem CID 59916256) has the molecular formula C32H44 and a molecular weight of 428.70 g/mol. Its IUPAC name is (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.

Molecular Properties

Compound Name(4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
PubChem CID59916256
Molecular FormulaC32H44
Molecular Weight428.70 g/mol
Exact Mass428.34
IUPAC Name(4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC(C)(C1CC[C@@H](C2(C)C3CC4CC(C3)CC2C4)C1)C1C2C=CC=C[C@H]2[C@H]2C=CC=CC12
InChIInChI=1S/C32H44/c1-31(2,30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30)22-12-13-23(19-22)32(3)24-15-20-14-21(17-24)18-25(32)16-20/h4-11,20-30H,12-19H2,1-3H3/t20?,21?,22?,23-,24?,25?,26-,27+,28?,29?,30?,32?/m1/s1
InChIKeyKPSRXNCRKIGQRD-YIINEMJQSA-N
XLogP8.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-[2-[3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 90752282
(4aR,4bS)-9-[2-[(3R)-3-methylcyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59082182
9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59916272
9-[2-[(3S,4R)-3-tert-butyl-4-methylcyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59916270
2-(3,4-dimethylcyclopentyl)-2-methyladamantane;1-(3,4-dimethylcyclopentyl)-1-methylcyclohexane;1,2-dimethyl-4-(2-methylpentan-2-yl)cyclopentane;1-(2,4-dimethylpentan-2-yl)-3-methylcyclopentane;2-methyl-2-(3-methylcyclopentyl)adamantane;1-methyl-1-(3-methylcyclopentyl)cyclohexane;1-methyl-3-(2-methylpentan-2-yl)cyclopentane
CID 162289952
bis(2-methyl-2-adamantyl)diazene
CID 134985564
2,2-dimethyladamantane;ethane
CID 91483373
9-[2-(3-but-3-enylcyclopentyl)propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;2,7-ditert-butyl-9-[2-(3-pent-4-enylcyclopentyl)propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162277082
9-[1-(3-but-3-enylcyclopentyl)cyclopentyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;9-[1-(3-but-3-enylcyclopentyl)cyclopentyl]-2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;9-[2-(3-but-3-enylcyclopentyl)propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;9-[2-(3-but-3-enylcyclopentyl)propan-2-yl]-2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;2,7-ditert-butyl-9-[2-(3-pent-4-enylcyclopentyl)propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;hexakis(dichlorozirconium(2+));9-[2-(3-pent-4-enylcyclopentyl)propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 162277076
4-[2-(4-hydroxy-3-methylcyclohexyl)-2-adamantyl]-2-methylcyclohexan-1-ol
CID 139983531
1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane
CID 158115985
1-methyl-3-[2-(3-methylcyclopentyl)propan-2-yl]cyclopentane
CID 58630980

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The IUPAC name of (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (CID 59916256) is (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.
What is the SMILES notation for (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The canonical SMILES for (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is CC(C)(C1CC[C@@H](C2(C)C3CC4CC(C3)CC2C4)C1)C1C2C=CC=C[C@H]2[C@H]2C=CC=CC12.
What is the InChIKey of (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The InChIKey is KPSRXNCRKIGQRD-YIINEMJQSA-N. The full InChI is InChI=1S/C32H44/c1-31(2,30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30)22-12-13-23(19-22)32(3)24-15-20-14-21(17-24)18-25(32)16-20/h4-11,20-30H,12-19H2,1-3H3/t20?,21?,22?,23-,24?,25?,26-,27+,28?,29?,30?,32?/m1/s1.
What are the key properties of (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
(4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene has a molecular weight of 428.70 g/mol, XLogP of 8.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is sourced from PubChem (CID 59916256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).