[(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate

C22H34O4 — CID 164614123

IUPAC[(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate
SMILESC=C1C[C@@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O4/c1-13(2)8-7-11-22(6,25)20-18(24)12-15(4)17-10-9-14(3)19(17)21(20)26-16(5)23/h8-9,17-21,24-25H,4,7,10-12H2,1-3,5-6H3/t17-,18+,19+,20+,21-,22-/m0/s1
InChIKeyNXMZFFOCTJOZDJ-JVTHYKSUSA-N
MW362.51 g/mol
LogP3.93
Rot. Bonds5

About [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate

[(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate (PubChem CID 164614123) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate
PubChem CID164614123
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate
SMILESC=C1C[C@@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C22H34O4/c1-13(2)8-7-11-22(6,25)20-18(24)12-15(4)17-10-9-14(3)19(17)21(20)26-16(5)23/h8-9,17-21,24-25H,4,7,10-12H2,1-3,5-6H3/t17-,18+,19+,20+,21-,22-/m0/s1
InChIKeyNXMZFFOCTJOZDJ-JVTHYKSUSA-N
XLogP3.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate?
The IUPAC name of [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate (CID 164614123) is [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate.
What is the SMILES notation for [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate?
The canonical SMILES for [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate is C=C1C[C@@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate?
The InChIKey is NXMZFFOCTJOZDJ-JVTHYKSUSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(2)8-7-11-22(6,25)20-18(24)12-15(4)17-10-9-14(3)19(17)21(20)26-16(5)23/h8-9,17-21,24-25H,4,7,10-12H2,1-3,5-6H3/t17-,18+,19+,20+,21-,22-/m0/s1.
What are the key properties of [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate?
[(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6R,8aR)-6-hydroxy-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-yl] acetate is sourced from PubChem (CID 164614123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).