(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol

C15H26O2 — CID 162905517

IUPAC(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
SMILESC=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyWKKJGHCXVKEJNU-QKGCVVFFSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol

(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol (PubChem CID 162905517) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol.

Molecular Properties

Compound Name(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
PubChem CID162905517
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
SMILESC=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m1/s1
InChIKeyWKKJGHCXVKEJNU-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 (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol with MolForge

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Related Compounds

(1R,2R,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol
CID 10466747
4,8-dihydroxy-4a-methyl-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 72974282
8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,3a,4,6,7,8-octahydroazulene-4,8-diol
CID 75221124
(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol
CID 11994819
(2R,4aS,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163193268
(1R,2R,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163013781
(1S,4aR,5R,8aS)-5-[(1S)-1-hydroxy-2-methylpropyl]-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
CID 162994014
1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 519779
(1S,6R,7R)-1-methyl-3-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]decane
CID 25244198
2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 138990134
(1S,1aS,1bS,5R,5aR)-5a-methyl-2-methylidene-1-propan-2-yl-1,1a,1b,3,4,5,6,6a-octahydrocyclopropa[a]inden-5-ol
CID 163191309
(1R,3aR,4R,7aS)-1-(2-hydroxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol
CID 56672124

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol?
The IUPAC name of (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol (CID 162905517) is (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol.
What is the SMILES notation for (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol?
The canonical SMILES for (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol is C=C1CC[C@H](O)[C@@]2(C)CC[C@H](C(C)C)[C@H](O)[C@@H]12.
What is the InChIKey of (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol?
The InChIKey is WKKJGHCXVKEJNU-QKGCVVFFSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15-/m1/s1.
What are the key properties of (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol?
(1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-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 (1S,2R,4aS,5S,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol is sourced from PubChem (CID 162905517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).