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

C17H26O3 — CID 10540581

IUPAC(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
SMILESC=C1CC[C@@]2(C)C(=O)C(OC(C)C)=C(OC(C)C)[C@@]12C
InChIInChI=1S/C17H26O3/c1-10(2)19-13-14(18)16(6)9-8-12(5)17(16,7)15(13)20-11(3)4/h10-11H,5,8-9H2,1-4,6-7H3/t16-,17+/m0/s1
InChIKeyDWXKXNNFRAFWFU-DLBZAZTESA-N
MW278.39 g/mol
LogP3.99
Rot. Bonds4

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

(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one (PubChem CID 10540581) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
PubChem CID10540581
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
SMILESC=C1CC[C@@]2(C)C(=O)C(OC(C)C)=C(OC(C)C)[C@@]12C
InChIInChI=1S/C17H26O3/c1-10(2)19-13-14(18)16(6)9-8-12(5)17(16,7)15(13)20-11(3)4/h10-11H,5,8-9H2,1-4,6-7H3/t16-,17+/m0/s1
InChIKeyDWXKXNNFRAFWFU-DLBZAZTESA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211
(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one
CID 10822815
(10E)-10-(methoxymethylidene)-8,8-dimethyl-1,2-di(propan-2-yloxy)spiro[4.5]dec-1-ene-3,4-dione
CID 11068103
(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one
CID 11076776
(10Z)-10-(methoxymethylidene)-8,8-dimethyl-1,2-di(propan-2-yloxy)spiro[4.5]dec-1-ene-3,4-dione
CID 11078629
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11290513
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11380320
(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one
CID 11746678
(3aR,6aS)-2,3-diisopropoxy-3a-methyl-6-methylene-4,5,6,6a-tetrahydro-1(3aH)-pentalenone
CID 95565599
(3aR,6aR)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 101688768

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one?
The IUPAC name of (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one (CID 10540581) is (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one.
What is the SMILES notation for (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one?
The canonical SMILES for (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one is C=C1CC[C@@]2(C)C(=O)C(OC(C)C)=C(OC(C)C)[C@@]12C.
What is the InChIKey of (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one?
The InChIKey is DWXKXNNFRAFWFU-DLBZAZTESA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)19-13-14(18)16(6)9-8-12(5)17(16,7)15(13)20-11(3)4/h10-11H,5,8-9H2,1-4,6-7H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one?
(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one is sourced from PubChem (CID 10540581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).