(2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene

C20H34O — CID 98172867

IUPAC(2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC=C1C[C@H](C[C@@H](C)CCC=C(C)C)O[C@H]2C[C@H](C)CC[C@H]12
InChIInChI=1S/C20H34O/c1-14(2)7-6-8-15(3)11-18-13-17(5)19-10-9-16(4)12-20(19)21-18/h7,15-16,18-20H,5-6,8-13H2,1-4H3/t15-,16+,18-,19+,20-/m0/s1
InChIKeyNNOLCPLJEUHKPQ-ZRSLWSEBSA-N
MW290.49 g/mol
LogP5.91
Rot. Bonds5

About (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene

(2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene (PubChem CID 98172867) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene.

Molecular Properties

Compound Name(2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene
PubChem CID98172867
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene
SMILESC=C1C[C@H](C[C@@H](C)CCC=C(C)C)O[C@H]2C[C@H](C)CC[C@H]12
InChIInChI=1S/C20H34O/c1-14(2)7-6-8-15(3)11-18-13-17(5)19-10-9-16(4)12-20(19)21-18/h7,15-16,18-20H,5-6,8-13H2,1-4H3/t15-,16+,18-,19+,20-/m0/s1
InChIKeyNNOLCPLJEUHKPQ-ZRSLWSEBSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene?
The IUPAC name of (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene (CID 98172867) is (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene.
What is the SMILES notation for (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene?
The canonical SMILES for (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene is C=C1C[C@H](C[C@@H](C)CCC=C(C)C)O[C@H]2C[C@H](C)CC[C@H]12.
What is the InChIKey of (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene?
The InChIKey is NNOLCPLJEUHKPQ-ZRSLWSEBSA-N. The full InChI is InChI=1S/C20H34O/c1-14(2)7-6-8-15(3)11-18-13-17(5)19-10-9-16(4)12-20(19)21-18/h7,15-16,18-20H,5-6,8-13H2,1-4H3/t15-,16+,18-,19+,20-/m0/s1.
What are the key properties of (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene?
(2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene has a molecular weight of 290.49 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7R,8aS)-2-[(2S)-2,6-dimethylhept-5-enyl]-7-methyl-4-methylidene-2,3,4a,5,6,7,8,8a-octahydrochromene is sourced from PubChem (CID 98172867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).