(3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one

C15H22O3 — CID 73336074

IUPAC(3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
SMILESCC(C)=C1C[C@H]2[C@H](CC[C@]2(C)O)C(CO)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)12-7-13-11(4-5-15(13,3)18)10(8-16)6-14(12)17/h6,11,13,16,18H,4-5,7-8H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyRXDNOEVQPBWPMH-ZLDLUXBVSA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds1

About (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one

(3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one (PubChem CID 73336074) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one.

Molecular Properties

Compound Name(3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
PubChem CID73336074
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
SMILESCC(C)=C1C[C@H]2[C@H](CC[C@]2(C)O)C(CO)=CC1=O
InChIInChI=1S/C15H22O3/c1-9(2)12-7-13-11(4-5-15(13,3)18)10(8-16)6-14(12)17/h6,11,13,16,18H,4-5,7-8H2,1-3H3/t11-,13+,15+/m1/s1
InChIKeyRXDNOEVQPBWPMH-ZLDLUXBVSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.99
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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Related Compounds

(3S,3aR,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 124871844
(3S)-3-hydroxy-8-(hydroxymethyl)-5-propan-2-ylidene-1,2,3,3a,4,8a-hexahydroazulen-6-one
CID 102192551
3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
CID 14632997
(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 102401772
5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 22168792
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10964936
(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 10702257
(1aR,4aS,7S,7aS,7bR)-7-hydroxy-1,1,7-trimethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-one
CID 7099871
1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 162973961
(3aS,5aR,8R,8aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162910718
2-hydroxy-2-methyl-5-propan-2-ylidenecyclopentan-1-one
CID 91374834

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The IUPAC name of (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one (CID 73336074) is (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one.
What is the SMILES notation for (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The canonical SMILES for (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one is CC(C)=C1C[C@H]2[C@H](CC[C@]2(C)O)C(CO)=CC1=O.
What is the InChIKey of (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
The InChIKey is RXDNOEVQPBWPMH-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)12-7-13-11(4-5-15(13,3)18)10(8-16)6-14(12)17/h6,11,13,16,18H,4-5,7-8H2,1-3H3/t11-,13+,15+/m1/s1.
What are the key properties of (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one?
(3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8aS)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one is sourced from PubChem (CID 73336074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).