(3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol

C46H56O2 — CID 139038349

IUPAC(3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol
SMILESCC(C)[C@H]1CC[C@@H]2Cc3ccccc3[C@H](Cc3ccccc3)[C@@]21O.CC(C)[C@H]1CC[C@@H]2Cc3ccccc3[C@H](Cc3ccccc3)[C@@]21O
InChIInChI=1S/2C23H28O/c2*1-16(2)21-13-12-19-15-18-10-6-7-11-20(18)22(23(19,21)24)14-17-8-4-3-5-9-17/h2*3-11,16,19,21-22,24H,12-15H2,1-2H3/t2*19-,21-,22+,23-/m11/s1
InChIKeyVWLKYOADSFLJCX-FCSFPZQISA-N
MW640.95 g/mol
LogP9.96
Rot. Bonds6

About (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol

(3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol (PubChem CID 139038349) has the molecular formula C46H56O2 and a molecular weight of 640.95 g/mol. Its IUPAC name is (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol.

Molecular Properties

Compound Name(3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol
PubChem CID139038349
Molecular FormulaC46H56O2
Molecular Weight640.95 g/mol
Exact Mass640.43
IUPAC Name(3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol
SMILESCC(C)[C@H]1CC[C@@H]2Cc3ccccc3[C@H](Cc3ccccc3)[C@@]21O.CC(C)[C@H]1CC[C@@H]2Cc3ccccc3[C@H](Cc3ccccc3)[C@@]21O
InChIInChI=1S/2C23H28O/c2*1-16(2)21-13-12-19-15-18-10-6-7-11-20(18)22(23(19,21)24)14-17-8-4-3-5-9-17/h2*3-11,16,19,21-22,24H,12-15H2,1-2H3/t2*19-,21-,22+,23-/m11/s1
InChIKeyVWLKYOADSFLJCX-FCSFPZQISA-N
XLogP9.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.95
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol with MolForge

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Launch Full Analysis

Related Compounds

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2-(3,6-Diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol
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CID 85754970
2,2'-Bis(9-hydroxy-9-fluorenyl)biphenyl
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9-[3-[3-(9-Hydroxyfluoren-9-yl)phenyl]phenyl]fluoren-9-ol
CID 102099701

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol?
The IUPAC name of (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol (CID 139038349) is (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol.
What is the SMILES notation for (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol?
The canonical SMILES for (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol is CC(C)[C@H]1CC[C@@H]2Cc3ccccc3[C@H](Cc3ccccc3)[C@@]21O.CC(C)[C@H]1CC[C@@H]2Cc3ccccc3[C@H](Cc3ccccc3)[C@@]21O.
What is the InChIKey of (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol?
The InChIKey is VWLKYOADSFLJCX-FCSFPZQISA-N. The full InChI is InChI=1S/2C23H28O/c2*1-16(2)21-13-12-19-15-18-10-6-7-11-20(18)22(23(19,21)24)14-17-8-4-3-5-9-17/h2*3-11,16,19,21-22,24H,12-15H2,1-2H3/t2*19-,21-,22+,23-/m11/s1.
What are the key properties of (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol?
(3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol has a molecular weight of 640.95 g/mol, XLogP of 9.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,9aR)-4-benzyl-3-propan-2-yl-1,2,3,4,9,9a-hexahydrocyclopenta[b]naphthalen-3a-ol is sourced from PubChem (CID 139038349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).