9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

C28H38 — CID 59916272

IUPAC9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC(C)(C1CC[C@@H](C2CC3CCC2C3)C1)C1C2C=CC=CC2C2C=CC=CC21
InChIInChI=1S/C28H38/c1-28(2,21-14-13-20(17-21)26-16-18-11-12-19(26)15-18)27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-10,18-27H,11-17H2,1-2H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27?/m1/s1
InChIKeySAPWQSUAELMXEV-GIPKCUJNSA-N
MW374.61 g/mol
LogP7.21
Rot. Bonds3

About 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (PubChem CID 59916272) has the molecular formula C28H38 and a molecular weight of 374.61 g/mol. Its IUPAC name is 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.

Molecular Properties

Compound Name9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
PubChem CID59916272
Molecular FormulaC28H38
Molecular Weight374.61 g/mol
Exact Mass374.30
IUPAC Name9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESCC(C)(C1CC[C@@H](C2CC3CCC2C3)C1)C1C2C=CC=CC2C2C=CC=CC21
InChIInChI=1S/C28H38/c1-28(2,21-14-13-20(17-21)26-16-18-11-12-19(26)15-18)27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-10,18-27H,11-17H2,1-2H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27?/m1/s1
InChIKeySAPWQSUAELMXEV-GIPKCUJNSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(4aR,4bS)-9-[2-[(3R)-3-methylcyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59082182
(4aR,4bS)-9-[2-[(3R)-3-(2-methyl-2-adamantyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59916256
9-[2-[(3S,4R)-3-tert-butyl-4-methylcyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59916270
2-(9-tricyclo[4.3.1.03,8]decanyl)propan-2-amine
CID 167045827
2-(2-bicyclo[2.2.1]heptanyl)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene
CID 123771301
(1S,2R,4R)-4-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]cyclohexane-1,2-diol
CID 18390289
(1R,2S,4S)-4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexane-1,2-diol
CID 124771553
9-tert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 18783490
propane;tricyclo[4.2.1.03,7]nonane
CID 91449574
carbanide;9-(2-cyclopentylpropan-2-yl)-2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluorene;dichlorozirconium(2+);ethane
CID 162282790
cis-(1S,3R)-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-ol
CID 98363893
2-(2-cyclohexylpropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 15920186

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The IUPAC name of 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (CID 59916272) is 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.
What is the SMILES notation for 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The canonical SMILES for 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is CC(C)(C1CC[C@@H](C2CC3CCC2C3)C1)C1C2C=CC=CC2C2C=CC=CC21.
What is the InChIKey of 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The InChIKey is SAPWQSUAELMXEV-GIPKCUJNSA-N. The full InChI is InChI=1S/C28H38/c1-28(2,21-14-13-20(17-21)26-16-18-11-12-19(26)15-18)27-24-9-5-3-7-22(24)23-8-4-6-10-25(23)27/h3-10,18-27H,11-17H2,1-2H3/t18?,19?,20-,21?,22?,23?,24?,25?,26?,27?/m1/s1.
What are the key properties of 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene has a molecular weight of 374.61 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(3R)-3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl]propan-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is sourced from PubChem (CID 59916272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).