(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol

C15H28O2 — CID 21140311

IUPAC(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C)[C@@H](O)[C@H]21
InChIInChI=1S/C15H28O2/c1-9(2)11-7-8-15(4,17)12-6-5-10(3)14(16)13(11)12/h9-14,16-17H,5-8H2,1-4H3/t10-,11-,12+,13-,14+,15+/m0/s1
InChIKeyOXXCIWLMJOPJNP-XDSHMYFISA-N
MW240.39 g/mol
LogP2.83
Rot. Bonds1

About (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol

(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol (PubChem CID 21140311) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol.

Molecular Properties

Compound Name(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
PubChem CID21140311
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C)[C@@H](O)[C@H]21
InChIInChI=1S/C15H28O2/c1-9(2)11-7-8-15(4,17)12-6-5-10(3)14(16)13(11)12/h9-14,16-17H,5-8H2,1-4H3/t10-,11-,12+,13-,14+,15+/m0/s1
InChIKeyOXXCIWLMJOPJNP-XDSHMYFISA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 163049287
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
(1R,2R,4aR,5S,8S,8aR)-8-(2-hydroxypropan-2-yl)-2,5-dimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 124857665
(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 146157343
(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
trans-(1S,6R)-3-methyl-6-propan-2-ylcyclohexane-1,2-diol
CID 70559750
trans-(3R,6S)-3-methyl-6-propan-2-ylcyclohexane-1,2-diol
CID 130927478
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
(1R,4R,7R,11S)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-ol
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4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 74931871
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CID 162810997

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol?
The IUPAC name of (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol (CID 21140311) is (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol.
What is the SMILES notation for (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol?
The canonical SMILES for (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol is CC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C)[C@@H](O)[C@H]21.
What is the InChIKey of (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol?
The InChIKey is OXXCIWLMJOPJNP-XDSHMYFISA-N. The full InChI is InChI=1S/C15H28O2/c1-9(2)11-7-8-15(4,17)12-6-5-10(3)14(16)13(11)12/h9-14,16-17H,5-8H2,1-4H3/t10-,11-,12+,13-,14+,15+/m0/s1.
What are the key properties of (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol?
(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol has a molecular weight of 240.39 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol is sourced from PubChem (CID 21140311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).