(1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol

C30H52O2 — CID 139059301

IUPAC(1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1.CC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/2C15H26O/c2*1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h2*13,16H,5-10H2,1-4H3/t2*13-,14-,15-/m11/s1
InChIKeyOEHZDBXPHCXHHA-DXHAQTLDSA-N
MW444.74 g/mol
LogP8.13
Rot. Bonds

About (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol

(1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol (PubChem CID 139059301) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
PubChem CID139059301
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
SMILESCC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1.CC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/2C15H26O/c2*1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h2*13,16H,5-10H2,1-4H3/t2*13-,14-,15-/m11/s1
InChIKeyOEHZDBXPHCXHHA-DXHAQTLDSA-N
XLogP8.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol (CID 139059301) is (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol is CC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1.CC(C)=C1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1.
What is the InChIKey of (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
The InChIKey is OEHZDBXPHCXHHA-DXHAQTLDSA-N. The full InChI is InChI=1S/2C15H26O/c2*1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h2*13,16H,5-10H2,1-4H3/t2*13-,14-,15-/m11/s1.
What are the key properties of (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol?
(1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol has a molecular weight of 444.74 g/mol, XLogP of 8.13, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 139059301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).