(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol

C15H28O3 — CID 11219065

IUPAC(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@]2(O)CO
InChIInChI=1S/C15H28O3/c1-12(2)7-5-8-13(3)11(12)6-9-14(4,17)15(13,18)10-16/h11,16-18H,5-10H2,1-4H3/t11-,13-,14+,15-/m0/s1
InChIKeyBYRITOMZXUTYAC-MHEUCROKSA-N
MW256.39 g/mol
LogP2.09
Rot. Bonds1

About (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol

(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol (PubChem CID 11219065) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
PubChem CID11219065
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@]2(O)CO
InChIInChI=1S/C15H28O3/c1-12(2)7-5-8-13(3)11(12)6-9-14(4,17)15(13,18)10-16/h11,16-18H,5-10H2,1-4H3/t11-,13-,14+,15-/m0/s1
InChIKeyBYRITOMZXUTYAC-MHEUCROKSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(1R,2R,4aS,8aS)-1-(hydroxymethyl)-1-(3-methoxy-5-methylphenyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
CID 90280602
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
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CID 7002179
(1S,8R,8aS)-4,4,8,8a-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene-1,8-diol
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(5,5-dimethyl-1-bicyclo[4.2.0]octanyl)methanethiol
CID 88900416
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
2-(hydroxymethyl)-1,2-dimethylcyclohexan-1-ol
CID 12590009
2,6,6,13-tetramethyltetracyclo[10.3.1.01,10.02,7]hexadecane-12,13-diol
CID 14845624
(1R,2R,4aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 6442181
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol?
The IUPAC name of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol (CID 11219065) is (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@]2(O)CO.
What is the InChIKey of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol?
The InChIKey is BYRITOMZXUTYAC-MHEUCROKSA-N. The full InChI is InChI=1S/C15H28O3/c1-12(2)7-5-8-13(3)11(12)6-9-14(4,17)15(13,18)10-16/h11,16-18H,5-10H2,1-4H3/t11-,13-,14+,15-/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol?
(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol has a molecular weight of 256.39 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol is sourced from PubChem (CID 11219065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).