(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one

C16H26O3 — CID 10611821

IUPAC(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@H]2C(C)CC[C@@]2(C)C1=O
InChIInChI=1S/C16H26O3/c1-9(2)18-13-12-11(5)7-8-16(12,6)15(17)14(13)19-10(3)4/h9-12H,7-8H2,1-6H3/t11?,12-,16-/m1/s1
InChIKeyRVMFKUXQRFGADZ-ZLXOECBPSA-N
MW266.38 g/mol
LogP3.68
Rot. Bonds4

About (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one

(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one (PubChem CID 10611821) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
PubChem CID10611821
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@H]2C(C)CC[C@@]2(C)C1=O
InChIInChI=1S/C16H26O3/c1-9(2)18-13-12-11(5)7-8-16(12,6)15(17)14(13)19-10(3)4/h9-12H,7-8H2,1-6H3/t11?,12-,16-/m1/s1
InChIKeyRVMFKUXQRFGADZ-ZLXOECBPSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 14942206
(1R,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-6-one
CID 97304979
2-(dimethylamino)-2-methyl-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
CID 11108396
(3aS,4R,5R,6R,6aS)-3a-hydroxy-4,5,6,6a-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 102068365
(3aR,4R,5R,6R,6aR)-6a-hydroxy-3a,4,5,6-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 102068368
3-cyclopenta-2,4-dien-1-yl-4-hydroxy-2-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101232696
(1R,5R,8S)-5-hydroxy-7-methyl-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undeca-3,6-dien-2-one
CID 11833730
(4S)-4-hydroxy-4-[(1S,2S)-2-(methylamino)cyclohexyl]-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10733827
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
CID 132515194
cis-(1S,5R)-2,2,5-trimethylcyclopentan-1-ol
CID 101036298

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one (CID 10611821) is (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one is CC(C)OC1=C(OC(C)C)[C@H]2C(C)CC[C@@]2(C)C1=O.
What is the InChIKey of (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one?
The InChIKey is RVMFKUXQRFGADZ-ZLXOECBPSA-N. The full InChI is InChI=1S/C16H26O3/c1-9(2)18-13-12-11(5)7-8-16(12,6)15(17)14(13)19-10(3)4/h9-12H,7-8H2,1-6H3/t11?,12-,16-/m1/s1.
What are the key properties of (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one?
(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 10611821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).