(3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione

C20H26O6 — CID 54328355

IUPAC(3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione
SMILESCC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@H](C(C)C)C(=O)C(=O)[C@@H](C)[C@]23O)C1=O
InChIInChI=1S/C20H26O6/c1-9(2)15-13-6-12(8-21)7-19(25)14(5-10(3)18(19)24)20(13,26)11(4)16(22)17(15)23/h5-6,9-11,13,15,21,25-26H,7-8H2,1-4H3/t10?,11-,13+,15+,19-,20-/m1/s1
InChIKeySWNZJKSXZMXOGX-UFEIUSIQSA-N
MW362.42 g/mol
LogP0.59
Rot. Bonds2

About (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione

(3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione (PubChem CID 54328355) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione.

Molecular Properties

Compound Name(3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione
PubChem CID54328355
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione
SMILESCC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@H](C(C)C)C(=O)C(=O)[C@@H](C)[C@]23O)C1=O
InChIInChI=1S/C20H26O6/c1-9(2)15-13-6-12(8-21)7-19(25)14(5-10(3)18(19)24)20(13,26)11(4)16(22)17(15)23/h5-6,9-11,13,15,21,25-26H,7-8H2,1-4H3/t10?,11-,13+,15+,19-,20-/m1/s1
InChIKeySWNZJKSXZMXOGX-UFEIUSIQSA-N
XLogP0.59
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione?
The IUPAC name of (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione (CID 54328355) is (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione.
What is the SMILES notation for (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione?
The canonical SMILES for (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione is CC1C=C2[C@](O)(CC(CO)=C[C@H]3[C@H](C(C)C)C(=O)C(=O)[C@@H](C)[C@]23O)C1=O.
What is the InChIKey of (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione?
The InChIKey is SWNZJKSXZMXOGX-UFEIUSIQSA-N. The full InChI is InChI=1S/C20H26O6/c1-9(2)15-13-6-12(8-21)7-19(25)14(5-10(3)18(19)24)20(13,26)11(4)16(22)17(15)23/h5-6,9-11,13,15,21,25-26H,7-8H2,1-4H3/t10?,11-,13+,15+,19-,20-/m1/s1.
What are the key properties of (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione?
(3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione has a molecular weight of 362.42 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,7S,10S,10aS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-propan-2-yl-4,6a,7,10-tetrahydro-2H-benzo[e]azulene-3,8,9-trione is sourced from PubChem (CID 54328355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).