(3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde

C20H30O2 — CID 162976611

IUPAC(3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC=C(C=O)[C@H]2CC=C(C)[C@@H]2[C@H]1O
InChIInChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-11-9-16(12-21)18-10-8-15(4)19(18)20(17)22/h6,8-9,12,14,17-20,22H,5,7,10-11H2,1-4H3/t14-,17-,18-,19+,20+/m1/s1
InChIKeyBPLZGSCDXJUDTI-SBUWESJJSA-N
MW302.46 g/mol
LogP4.46
Rot. Bonds5

About (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde

(3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde (PubChem CID 162976611) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
PubChem CID162976611
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC=C(C=O)[C@H]2CC=C(C)[C@@H]2[C@H]1O
InChIInChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-11-9-16(12-21)18-10-8-15(4)19(18)20(17)22/h6,8-9,12,14,17-20,22H,5,7,10-11H2,1-4H3/t14-,17-,18-,19+,20+/m1/s1
InChIKeyBPLZGSCDXJUDTI-SBUWESJJSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde?
The IUPAC name of (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde (CID 162976611) is (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde.
What is the SMILES notation for (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde?
The canonical SMILES for (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde is CC(C)=CCC[C@@H](C)[C@H]1CC=C(C=O)[C@H]2CC=C(C)[C@@H]2[C@H]1O.
What is the InChIKey of (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde?
The InChIKey is BPLZGSCDXJUDTI-SBUWESJJSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)6-5-7-14(3)17-11-9-16(12-21)18-10-8-15(4)19(18)20(17)22/h6,8-9,12,14,17-20,22H,5,7,10-11H2,1-4H3/t14-,17-,18-,19+,20+/m1/s1.
What are the key properties of (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde?
(3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,8S,8aR)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde is sourced from PubChem (CID 162976611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).