(3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

C10H14O — CID 101077404

IUPAC(3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESCC1=C2COC[C@H]2C=CCC1
InChIInChI=1S/C10H14O/c1-8-4-2-3-5-9-6-11-7-10(8)9/h3,5,9H,2,4,6-7H2,1H3/t9-/m1/s1
InChIKeyNCHHTRSTYWBGCS-SECBINFHSA-N
MW150.22 g/mol
LogP2.30
Rot. Bonds

About (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

(3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (PubChem CID 101077404) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.

Molecular Properties

Compound Name(3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
PubChem CID101077404
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESCC1=C2COC[C@H]2C=CCC1
InChIInChI=1S/C10H14O/c1-8-4-2-3-5-9-6-11-7-10(8)9/h3,5,9H,2,4,6-7H2,1H3/t9-/m1/s1
InChIKeyNCHHTRSTYWBGCS-SECBINFHSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 10607117
(3aS,6R)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 10725397
3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan-8-yl(trimethyl)silane
CID 11063663
3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11116125
8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11768749
(3aS,4Z,6S,7Z,9E)-6-methyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 16106066
6-Methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 23624501
(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 100935807
(3aS,4Z,6R,7Z,9E)-6-methyl-8-propyl-1,3,3a,6-tetrahydrocycloocta[c]furan
CID 101190188
[(5R,8aS)-3,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]-trimethylsilane
CID 101350509
[(5R,8aS)-4-methyl-3,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]-trimethylsilane
CID 101350510
[(5R,6R,8aS)-6-methyl-3,5,6,8a-tetrahydro-1H-cyclohepta[c]furan-5-yl]-trimethylsilane
CID 101350511

Frequently Asked Questions

What is the IUPAC name of (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The IUPAC name of (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (CID 101077404) is (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.
What is the SMILES notation for (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The canonical SMILES for (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is CC1=C2COC[C@H]2C=CCC1.
What is the InChIKey of (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The InChIKey is NCHHTRSTYWBGCS-SECBINFHSA-N. The full InChI is InChI=1S/C10H14O/c1-8-4-2-3-5-9-6-11-7-10(8)9/h3,5,9H,2,4,6-7H2,1H3/t9-/m1/s1.
What are the key properties of (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
(3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan has a molecular weight of 150.22 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is sourced from PubChem (CID 101077404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).