(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one

C16H22O3 — CID 102285223

IUPAC(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@@H](C)[C@](C)([C@@H]3CC=C(C)CC3)O[C@@H]12
InChIInChI=1S/C16H22O3/c1-9-5-7-12(8-6-9)16(4)11(3)14-13(19-16)10(2)15(17)18-14/h5,11-14H,2,6-8H2,1,3-4H3/t11-,12-,13+,14+,16-/m1/s1
InChIKeyUQCUGGACQVGARG-USRAEIGSSA-N
MW262.35 g/mol
LogP3.01
Rot. Bonds1

About (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one

(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one (PubChem CID 102285223) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one
PubChem CID102285223
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@@H](C)[C@](C)([C@@H]3CC=C(C)CC3)O[C@@H]12
InChIInChI=1S/C16H22O3/c1-9-5-7-12(8-6-9)16(4)11(3)14-13(19-16)10(2)15(17)18-14/h5,11-14H,2,6-8H2,1,3-4H3/t11-,12-,13+,14+,16-/m1/s1
InChIKeyUQCUGGACQVGARG-USRAEIGSSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one with MolForge

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Related Compounds

5-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 162941255
(1S,2R,5S,7E,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 89393564
(1S,5S,11S)-5,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 123281182
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
(1R,2S,4S,7E,11S)-4,8-dimethyl-12-methylidene-14-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 130312235
(1S,3S,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 23327293
(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
CID 10998207
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 124546651
4,9-dimethyl-14-methylidene-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-13-one
CID 123341921
[(1S,2S,4S,5R,7E,11E,14R,15R)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-5-yl] acetate
CID 16723567
(1S,4R)-1-(benzenesulfonyl)-4-methyl-4-(4-methylcyclohex-3-en-1-yl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 102235635

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one?
The IUPAC name of (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one (CID 102285223) is (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one.
What is the SMILES notation for (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one?
The canonical SMILES for (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one is C=C1C(=O)O[C@H]2[C@@H](C)[C@](C)([C@@H]3CC=C(C)CC3)O[C@@H]12.
What is the InChIKey of (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one?
The InChIKey is UQCUGGACQVGARG-USRAEIGSSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-5-7-12(8-6-9)16(4)11(3)14-13(19-16)10(2)15(17)18-14/h5,11-14H,2,6-8H2,1,3-4H3/t11-,12-,13+,14+,16-/m1/s1.
What are the key properties of (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one?
(3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-5,6-dimethyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-3-methylidene-6,6a-dihydro-3aH-furo[3,2-b]furan-2-one is sourced from PubChem (CID 102285223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).