(2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan

C12H16O — CID 154685717

IUPAC(2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan
SMILESC[C@H]1CC2=C(C=CC(C)(C)C=C2)O1
InChIInChI=1S/C12H16O/c1-9-8-10-4-6-12(2,3)7-5-11(10)13-9/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyCCAUNZXCNQYERC-VIFPVBQESA-N
MW176.26 g/mol
LogP3.20
Rot. Bonds

About (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan

(2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan (PubChem CID 154685717) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan.

Molecular Properties

Compound Name(2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan
PubChem CID154685717
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan
SMILESC[C@H]1CC2=C(C=CC(C)(C)C=C2)O1
InChIInChI=1S/C12H16O/c1-9-8-10-4-6-12(2,3)7-5-11(10)13-9/h4-7,9H,8H2,1-3H3/t9-/m0/s1
InChIKeyCCAUNZXCNQYERC-VIFPVBQESA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7,7-dimethyl-4H-cyclohepta[b]pyran
CID 163798911
2,2-difluoro-6,6-dimethyl-3H-cyclohepta[b]furan
CID 143598103
7,7-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran;ethane
CID 143072426
4,7,7-trimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-3-ol
CID 142065636
10,10-dimethyl-4-azabicyclo[5.5.0]dodeca-1(7),8,11-triene
CID 139569197
2,2,3,3-tetrafluoro-7,7-dimethylcyclohepta[b][1,4]dioxine
CID 143542265
6,6,14,14-tetramethyl-2-azatricyclo[9.5.0.03,9]hexadeca-1(11),3(9),4,7,12,15-hexaene
CID 145008572
7,7-dimethyl-2,3-dihydrocyclohepta[b][1,4]oxathiine
CID 143422485
4,4,9-trimethyl-2-azabicyclo[5.5.0]dodeca-1(7),2,5-triene
CID 163681988
(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476480
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
6,6-dimethyl-1,3-dihydrocyclohepta[b]pyrrol-2-one;ethane
CID 155716963

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan?
The IUPAC name of (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan (CID 154685717) is (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan.
What is the SMILES notation for (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan?
The canonical SMILES for (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan is C[C@H]1CC2=C(C=CC(C)(C)C=C2)O1.
What is the InChIKey of (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan?
The InChIKey is CCAUNZXCNQYERC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O/c1-9-8-10-4-6-12(2,3)7-5-11(10)13-9/h4-7,9H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan?
(2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan has a molecular weight of 176.26 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6,6-trimethyl-2,3-dihydrocyclohepta[b]furan is sourced from PubChem (CID 154685717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).