(3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one

C14H20O3 — CID 102192551

IUPAC(3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one
SMILESCC(C)=C1CC2C(CC[C@@H]2O)C(CO)=CC1=O
InChIInChI=1S/C14H20O3/c1-8(2)11-6-12-10(3-4-13(12)16)9(7-15)5-14(11)17/h5,10,12-13,15-16H,3-4,6-7H2,1-2H3/t10?,12?,13-/m0/s1
InChIKeyTZYSTXNPBRXLKM-GDKBPFBDSA-N
MW236.31 g/mol
LogP1.60
Rot. Bonds1

About (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one

(3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one (PubChem CID 102192551) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one
PubChem CID102192551
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one
SMILESCC(C)=C1CC2C(CC[C@@H]2O)C(CO)=CC1=O
InChIInChI=1S/C14H20O3/c1-8(2)11-6-12-10(3-4-13(12)16)9(7-15)5-14(11)17/h5,10,12-13,15-16H,3-4,6-7H2,1-2H3/t10?,12?,13-/m0/s1
InChIKeyTZYSTXNPBRXLKM-GDKBPFBDSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one?
The IUPAC name of (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one (CID 102192551) is (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one.
What is the SMILES notation for (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one?
The canonical SMILES for (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one is CC(C)=C1CC2C(CC[C@@H]2O)C(CO)=CC1=O.
What is the InChIKey of (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one?
The InChIKey is TZYSTXNPBRXLKM-GDKBPFBDSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(2)11-6-12-10(3-4-13(12)16)9(7-15)5-14(11)17/h5,10,12-13,15-16H,3-4,6-7H2,1-2H3/t10?,12?,13-/m0/s1.
What are the key properties of (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one?
(3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one has a molecular weight of 236.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one is sourced from PubChem (CID 102192551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).