(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one

C19H30O3 — CID 134922444

IUPAC(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
SMILESC=CC[C@]1(C)C(=O)C[C@H]2CC(C)(C)[C@@H](OC3CCCCO3)[C@H]21
InChIInChI=1S/C19H30O3/c1-5-9-19(4)14(20)11-13-12-18(2,3)17(16(13)19)22-15-8-6-7-10-21-15/h5,13,15-17H,1,6-12H2,2-4H3/t13-,15?,16-,17-,19+/m0/s1
InChIKeyWQIYQFXFSZRMDY-FDSSUXDGSA-N
MW306.45 g/mol
LogP4.12
Rot. Bonds4

About (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one

(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 134922444) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID134922444
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
SMILESC=CC[C@]1(C)C(=O)C[C@H]2CC(C)(C)[C@@H](OC3CCCCO3)[C@H]21
InChIInChI=1S/C19H30O3/c1-5-9-19(4)14(20)11-13-12-18(2,3)17(16(13)19)22-15-8-6-7-10-21-15/h5,13,15-17H,1,6-12H2,2-4H3/t13-,15?,16-,17-,19+/m0/s1
InChIKeyWQIYQFXFSZRMDY-FDSSUXDGSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one with MolForge

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Related Compounds

1-[(1R,2R)-2-ethenyl-5-[(1R)-2-iodo-1-(oxan-2-yloxy)ethyl]-1-methylcyclopentyl]ethanone
CID 134864205
(3aR,6S,6aR)-1,5,5-trimethyl-6-(oxan-2-yloxy)-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 134875515
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(E)-9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822066
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[(E)-8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822067
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[9-(oxan-2-yloxy)non-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56613451
(3aS,4R,5R,6aR)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56635942
methyl 5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 57294220
(3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70407706
(3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70407756
6a-Oct-1-enyl-1-(oxan-2-yloxy)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 70586054
methyl (5E)-5-[(3aS,4R,5R,6aS)-5-(oxan-2-yloxy)-4-(3-oxooctyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 88250306
methyl (3aS,6S,6aS)-3a-hex-5-enyl-6-methoxycarbonyloxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10427248

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one (CID 134922444) is (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one is C=CC[C@]1(C)C(=O)C[C@H]2CC(C)(C)[C@@H](OC3CCCCO3)[C@H]21.
What is the InChIKey of (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is WQIYQFXFSZRMDY-FDSSUXDGSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-9-19(4)14(20)11-13-12-18(2,3)17(16(13)19)22-15-8-6-7-10-21-15/h5,13,15-17H,1,6-12H2,2-4H3/t13-,15?,16-,17-,19+/m0/s1.
What are the key properties of (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one?
(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 306.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 134922444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).