(2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol

C19H34O2 — CID 6442716

IUPAC(2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol
SMILESCCCCCC/C=C/C[C@@H]1O[C@@H]2CCCC[C@H]2C[C@@]1(C)O
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-14-18-19(2,20)15-16-12-10-11-13-17(16)21-18/h8-9,16-18,20H,3-7,10-15H2,1-2H3/b9-8+/t16-,17+,18-,19+/m0/s1
InChIKeyNMDJFNHNYYFCIH-FDPUJYAVSA-N
MW294.48 g/mol
LogP5.00
Rot. Bonds7

About (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol

(2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol (PubChem CID 6442716) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol
PubChem CID6442716
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol
SMILESCCCCCC/C=C/C[C@@H]1O[C@@H]2CCCC[C@H]2C[C@@]1(C)O
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-14-18-19(2,20)15-16-12-10-11-13-17(16)21-18/h8-9,16-18,20H,3-7,10-15H2,1-2H3/b9-8+/t16-,17+,18-,19+/m0/s1
InChIKeyNMDJFNHNYYFCIH-FDPUJYAVSA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol with MolForge

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Related Compounds

2-[(8E,11Z)-heptadeca-8,11-dienyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 139380972
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
(E)-hexadec-6-ene
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(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol?
The IUPAC name of (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol (CID 6442716) is (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol.
What is the SMILES notation for (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol?
The canonical SMILES for (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol is CCCCCC/C=C/C[C@@H]1O[C@@H]2CCCC[C@H]2C[C@@]1(C)O.
What is the InChIKey of (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol?
The InChIKey is NMDJFNHNYYFCIH-FDPUJYAVSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-14-18-19(2,20)15-16-12-10-11-13-17(16)21-18/h8-9,16-18,20H,3-7,10-15H2,1-2H3/b9-8+/t16-,17+,18-,19+/m0/s1.
What are the key properties of (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol?
(2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol has a molecular weight of 294.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol is sourced from PubChem (CID 6442716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).