(1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol

C15H26O2 — CID 11160763

IUPAC(1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
SMILESCC1=CC[C@]2(O)[C@@H]([C@H]1O)[C@H](C(C)C)CC[C@H]2C
InChIInChI=1S/C15H26O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyDICWRYPRNPIQED-QKGCVVFFSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol

(1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol (PubChem CID 11160763) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol.

Molecular Properties

Compound Name(1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
PubChem CID11160763
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
SMILESCC1=CC[C@]2(O)[C@@H]([C@H]1O)[C@H](C(C)C)CC[C@H]2C
InChIInChI=1S/C15H26O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyDICWRYPRNPIQED-QKGCVVFFSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
The IUPAC name of (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol (CID 11160763) is (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol.
What is the SMILES notation for (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
The canonical SMILES for (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol is CC1=CC[C@]2(O)[C@@H]([C@H]1O)[C@H](C(C)C)CC[C@H]2C.
What is the InChIKey of (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
The InChIKey is DICWRYPRNPIQED-QKGCVVFFSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol?
(1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5R,8S,8aR)-2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol is sourced from PubChem (CID 11160763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).