(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol

C15H24O2 — CID 102496245

IUPAC(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
SMILESC=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C[C@H](O)[C@H]2O)C1
InChIInChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h11,13-14,16-17H,1,5-8H2,2-4H3/t11-,13+,14-,15-/m1/s1
InChIKeyBUOBNMBIUOBBCC-FAAHXZRKSA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds1

About (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol

(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol (PubChem CID 102496245) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
PubChem CID102496245
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
SMILESC=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C[C@H](O)[C@H]2O)C1
InChIInChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h11,13-14,16-17H,1,5-8H2,2-4H3/t11-,13+,14-,15-/m1/s1
InChIKeyBUOBNMBIUOBBCC-FAAHXZRKSA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol with MolForge

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Related Compounds

(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
CID 162829128
CID 162829128
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
N-[(4,8a-dimethyl-6-prop-1-en-2-ylspiro[5,6,7,8-tetrahydronaphthalene-1,1'-cyclopentane]-2-yl)methyl]ethanamine
CID 162835006
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
CID 540645
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
(3S,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 163051234
N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
CID 163020780
8-bromo-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
CID 163114558
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
2-hydroxyethyl-[(1S,2Z,4R)-2-hydroxyimino-1-methyl-4-prop-1-en-2-ylcyclohexyl]azanium
CID 7241891

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol?
The IUPAC name of (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol (CID 102496245) is (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol.
What is the SMILES notation for (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol?
The canonical SMILES for (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol is C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C[C@H](O)[C@H]2O)C1.
What is the InChIKey of (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol?
The InChIKey is BUOBNMBIUOBBCC-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h11,13-14,16-17H,1,5-8H2,2-4H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol?
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol has a molecular weight of 236.35 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol is sourced from PubChem (CID 102496245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).