(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one

C15H24O3 — CID 10444941

IUPAC(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one
SMILESC[C@@]12CCC[C@]1(C)[C@](C)(CC1OCCO1)C(=O)C2
InChIInChI=1S/C15H24O3/c1-13-5-4-6-15(13,3)14(2,11(16)9-13)10-12-17-7-8-18-12/h12H,4-10H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyGYMGLGNHCVNKPP-ZNMIVQPWSA-N
MW252.35 g/mol
LogP2.92
Rot. Bonds2

About (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one

(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one (PubChem CID 10444941) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one
PubChem CID10444941
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one
SMILESC[C@@]12CCC[C@]1(C)[C@](C)(CC1OCCO1)C(=O)C2
InChIInChI=1S/C15H24O3/c1-13-5-4-6-15(13,3)14(2,11(16)9-13)10-12-17-7-8-18-12/h12H,4-10H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyGYMGLGNHCVNKPP-ZNMIVQPWSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
CID 162947010
(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11481005
(1r,4s)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143303
(1r,4r)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143304
3-[(1,3-Dioxolan-2-yl)methyl]-2,2,5-trimethylcyclopentan-1-one
CID 15143305
(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 53348444
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
(1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
CID 139057878
(3aS,4S,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402683
(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402684

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one?
The IUPAC name of (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one (CID 10444941) is (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one is C[C@@]12CCC[C@]1(C)[C@](C)(CC1OCCO1)C(=O)C2.
What is the InChIKey of (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one?
The InChIKey is GYMGLGNHCVNKPP-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H24O3/c1-13-5-4-6-15(13,3)14(2,11(16)9-13)10-12-17-7-8-18-12/h12H,4-10H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one?
(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one has a molecular weight of 252.35 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one is sourced from PubChem (CID 10444941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).