(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one

C16H26O4 — CID 14942206

IUPAC(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)[C@@H](C)CC[C@@]2(C)C1=O
InChIInChI=1S/C16H26O4/c1-9(2)19-12-13(17)15(6)8-7-11(5)16(15,18)14(12)20-10(3)4/h9-11,18H,7-8H2,1-6H3/t11-,15-,16-/m0/s1
InChIKeyCYIGNHCKAZJXSA-UVBJJODRSA-N
MW282.38 g/mol
LogP2.80
Rot. Bonds4

About (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one

(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (PubChem CID 14942206) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
PubChem CID14942206
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)[C@@H](C)CC[C@@]2(C)C1=O
InChIInChI=1S/C16H26O4/c1-9(2)19-12-13(17)15(6)8-7-11(5)16(15,18)14(12)20-10(3)4/h9-11,18H,7-8H2,1-6H3/t11-,15-,16-/m0/s1
InChIKeyCYIGNHCKAZJXSA-UVBJJODRSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
CID 132515194
(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
(2S,6S,10R,11R,14S)-2,14-dihydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.4.0.02,6.06,10]pentadeca-1(15),3-dien-5-one
CID 11760229
2-(dimethylamino)-2-methyl-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
CID 11108396
2-hydroxy-2-[(1S,2R,5R)-1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl]cyclobutan-1-one
CID 10014531
(1R,2S,3S,4S,5R,6R,9S,10R,11R,16R,19R,20S)-16-hydroxy-11-methoxy-14,15-di(propan-2-yloxy)octacyclo[18.2.1.16,9.02,19.03,17.04,12.05,10.012,16]tetracosa-7,14,17,21-tetraen-13-one
CID 10553090
(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
CID 10837776

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (CID 14942206) is (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is CC(C)OC1=C(OC(C)C)[C@@]2(O)[C@@H](C)CC[C@@]2(C)C1=O.
What is the InChIKey of (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The InChIKey is CYIGNHCKAZJXSA-UVBJJODRSA-N. The full InChI is InChI=1S/C16H26O4/c1-9(2)19-12-13(17)15(6)8-7-11(5)16(15,18)14(12)20-10(3)4/h9-11,18H,7-8H2,1-6H3/t11-,15-,16-/m0/s1.
What are the key properties of (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one has a molecular weight of 282.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 14942206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).