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

C20H32O3 — CID 118720809

IUPAC(3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol
SMILESC=C1C[C@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O3/c1-12(2)7-6-10-20(5,23)18-16(21)11-14(4)15-9-8-13(3)17(15)19(18)22/h7-8,15-19,21-23H,4,6,9-11H2,1-3,5H3/t15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyMVFPHQGMZUMNFE-GTYQWKCWSA-N
MW320.47 g/mol
LogP3.36
Rot. Bonds4

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

(3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol (PubChem CID 118720809) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol.

Molecular Properties

Compound Name(3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol
PubChem CID118720809
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol
SMILESC=C1C[C@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C20H32O3/c1-12(2)7-6-10-20(5,23)18-16(21)11-14(4)15-9-8-13(3)17(15)19(18)22/h7-8,15-19,21-23H,4,6,9-11H2,1-3,5H3/t15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyMVFPHQGMZUMNFE-GTYQWKCWSA-N
XLogP3.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
The IUPAC name of (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol (CID 118720809) is (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol.
What is the SMILES notation for (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
The canonical SMILES for (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol is C=C1C[C@H](O)[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
The InChIKey is MVFPHQGMZUMNFE-GTYQWKCWSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)7-6-10-20(5,23)18-16(21)11-14(4)15-9-8-13(3)17(15)19(18)22/h7-8,15-19,21-23H,4,6,9-11H2,1-3,5H3/t15-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol?
(3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol has a molecular weight of 320.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6S,8aR)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,6-diol is sourced from PubChem (CID 118720809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).