(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one

C20H30O4 — CID 155520272

IUPAC(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one
SMILESCC(=O)C(C)(C)/C=C/[C@H](C)[C@@]1(O)C(=O)[C@H]2[C@@H](C=C[C@@H]2C)[C@H](C)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-11-7-8-15-13(3)17(22)20(24,18(23)16(11)15)12(2)9-10-19(5,6)14(4)21/h7-13,15-17,22,24H,1-6H3/b10-9+/t11-,12-,13-,15-,16+,17-,20-/m0/s1
InChIKeyVBBUAGFTVXZMSN-WAHKIKKKSA-N
MW334.46 g/mol
LogP2.54
Rot. Bonds4

About (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one

(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one (PubChem CID 155520272) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one
PubChem CID155520272
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one
SMILESCC(=O)C(C)(C)/C=C/[C@H](C)[C@@]1(O)C(=O)[C@H]2[C@@H](C=C[C@@H]2C)[C@H](C)[C@@H]1O
InChIInChI=1S/C20H30O4/c1-11-7-8-15-13(3)17(22)20(24,18(23)16(11)15)12(2)9-10-19(5,6)14(4)21/h7-13,15-17,22,24H,1-6H3/b10-9+/t11-,12-,13-,15-,16+,17-,20-/m0/s1
InChIKeyVBBUAGFTVXZMSN-WAHKIKKKSA-N
XLogP2.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one?
The IUPAC name of (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one (CID 155520272) is (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one.
What is the SMILES notation for (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one?
The canonical SMILES for (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one is CC(=O)C(C)(C)/C=C/[C@H](C)[C@@]1(O)C(=O)[C@H]2[C@@H](C=C[C@@H]2C)[C@H](C)[C@@H]1O.
What is the InChIKey of (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one?
The InChIKey is VBBUAGFTVXZMSN-WAHKIKKKSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-7-8-15-13(3)17(22)20(24,18(23)16(11)15)12(2)9-10-19(5,6)14(4)21/h7-13,15-17,22,24H,1-6H3/b10-9+/t11-,12-,13-,15-,16+,17-,20-/m0/s1.
What are the key properties of (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one?
(3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one has a molecular weight of 334.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5S,6S,7S,7aS)-5-[(E,2S)-5,5-dimethyl-6-oxohept-3-en-2-yl]-5,6-dihydroxy-3,7-dimethyl-3a,6,7,7a-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 155520272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).