(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C9H14O3 — CID 163743703

IUPAC(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESC=C1O[C@@H](C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O3/c1-5-7-8(6(2)10-5)12-9(3,4)11-7/h6-8H,1H2,2-4H3/t6-,7+,8-/m0/s1
InChIKeyLJZHWYKJDHPBSN-RNJXMRFFSA-N
MW170.21 g/mol
LogP1.44
Rot. Bonds

About (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 163743703) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID163743703
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESC=C1O[C@@H](C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H14O3/c1-5-7-8(6(2)10-5)12-9(3,4)11-7/h6-8H,1H2,2-4H3/t6-,7+,8-/m0/s1
InChIKeyLJZHWYKJDHPBSN-RNJXMRFFSA-N
XLogP1.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,9R)-4,4,11,11-tetramethyl-8-methylidene-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134830663
(6R)-6-methoxy-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 162416461
tert-butyl-[[(6R)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy]-dimethylsilane
CID 135045767
(3aR,4S,7S,7aR)-7-hydroxy-2,2,4,7-tetramethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 139081909
[(3aR,6R,6aR)-2,2-dimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 101488762
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(3aR,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 102136876
(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione
CID 138972120
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 163743703) is (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is C=C1O[C@@H](C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is LJZHWYKJDHPBSN-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7-8(6(2)10-5)12-9(3,4)11-7/h6-8H,1H2,2-4H3/t6-,7+,8-/m0/s1.
What are the key properties of (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 170.21 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-2,2,6-trimethyl-4-methylidene-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 163743703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).