(1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one

C20H34O4 — CID 134865546

IUPAC(1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one
SMILESCC(C)[C@H]1C[C@H](O)C2CC(=O)[C@@](C)(CCC(=O)CCO)CC[C@@]21C
InChIInChI=1S/C20H34O4/c1-13(2)15-11-17(23)16-12-18(24)19(3,8-9-20(15,16)4)7-5-14(22)6-10-21/h13,15-17,21,23H,5-12H2,1-4H3/t15-,16?,17+,19+,20-/m1/s1
InChIKeyHIWMBOAJCDUNRF-UKIVXTKLSA-N
MW338.49 g/mol
LogP3.14
Rot. Bonds6

About (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one

(1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one (PubChem CID 134865546) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one.

Molecular Properties

Compound Name(1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one
PubChem CID134865546
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one
SMILESCC(C)[C@H]1C[C@H](O)C2CC(=O)[C@@](C)(CCC(=O)CCO)CC[C@@]21C
InChIInChI=1S/C20H34O4/c1-13(2)15-11-17(23)16-12-18(24)19(3,8-9-20(15,16)4)7-5-14(22)6-10-21/h13,15-17,21,23H,5-12H2,1-4H3/t15-,16?,17+,19+,20-/m1/s1
InChIKeyHIWMBOAJCDUNRF-UKIVXTKLSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one?
The IUPAC name of (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one (CID 134865546) is (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one.
What is the SMILES notation for (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one?
The canonical SMILES for (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one is CC(C)[C@H]1C[C@H](O)C2CC(=O)[C@@](C)(CCC(=O)CCO)CC[C@@]21C.
What is the InChIKey of (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one?
The InChIKey is HIWMBOAJCDUNRF-UKIVXTKLSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)15-11-17(23)16-12-18(24)19(3,8-9-20(15,16)4)7-5-14(22)6-10-21/h13,15-17,21,23H,5-12H2,1-4H3/t15-,16?,17+,19+,20-/m1/s1.
What are the key properties of (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one?
(1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one has a molecular weight of 338.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8aR)-3-hydroxy-6-(5-hydroxy-3-oxopentyl)-6,8a-dimethyl-1-propan-2-yl-2,3,3a,4,7,8-hexahydro-1H-azulen-5-one is sourced from PubChem (CID 134865546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).