(3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol

C10H18O2 — CID 59986066

IUPAC(3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol
SMILESC[C@@H]1CC[C@H]2[C@H](C1)OC[C@]2(C)O
InChIInChI=1S/C10H18O2/c1-7-3-4-8-9(5-7)12-6-10(8,2)11/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyTVUVRKMLCJGCND-KATARQTJSA-N
MW170.25 g/mol
LogP1.57
Rot. Bonds

About (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol

(3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol (PubChem CID 59986066) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol.

Molecular Properties

Compound Name(3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol
PubChem CID59986066
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol
SMILESC[C@@H]1CC[C@H]2[C@H](C1)OC[C@]2(C)O
InChIInChI=1S/C10H18O2/c1-7-3-4-8-9(5-7)12-6-10(8,2)11/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyTVUVRKMLCJGCND-KATARQTJSA-N
XLogP1.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol with MolForge

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Related Compounds

(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
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CID 162658423
(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide
CID 70361414
(3S,3aR,6R,6aS)-3,6-dimethyl-2,3a,5,6a-tetrahydrofuro[3,2-b]furan-3,6-diol
CID 68824826
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
(4aS,7R,8aR)-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-1,3-benzoxazin-3-ium
CID 162401354
(1R,2R,5R)-5-methyl-2-(2-methyl-1,3-dioxolan-2-yl)cyclohexan-1-ol
CID 162453236
5-methyl-2-(1-methylcyclopropyl)cyclohexan-1-ol
CID 130125033
(3R,4S)-2,4-dimethyloxolane-3,4-diol
CID 143327759
2-methyl-2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)oxirane
CID 121004169
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CID 13119651
1,3,6,8-tetramethylcyclodecane
CID 162455053

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol?
The IUPAC name of (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol (CID 59986066) is (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol.
What is the SMILES notation for (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol?
The canonical SMILES for (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol is C[C@@H]1CC[C@H]2[C@H](C1)OC[C@]2(C)O.
What is the InChIKey of (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol?
The InChIKey is TVUVRKMLCJGCND-KATARQTJSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-3-4-8-9(5-7)12-6-10(8,2)11/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol?
(3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol has a molecular weight of 170.25 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6R,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3-ol is sourced from PubChem (CID 59986066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).