(1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

C19H30O2 — CID 57089369

IUPAC(1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESC=C[C@](O)(C=C[C@@H]1[C@@H]2CC(=C)C[C@H]2C[C@H]1O)CCCCC
InChIInChI=1S/C19H30O2/c1-4-6-7-9-19(21,5-2)10-8-16-17-12-14(3)11-15(17)13-18(16)20/h5,8,10,15-18,20-21H,2-4,6-7,9,11-13H2,1H3/t15-,16+,17+,18+,19+/m0/s1
InChIKeyBEFWULSINHIMIT-UURKPOQGSA-N
MW290.45 g/mol
LogP4.00
Rot. Bonds7

About (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

(1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 57089369) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
PubChem CID57089369
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
SMILESC=C[C@](O)(C=C[C@@H]1[C@@H]2CC(=C)C[C@H]2C[C@H]1O)CCCCC
InChIInChI=1S/C19H30O2/c1-4-6-7-9-19(21,5-2)10-8-16-17-12-14(3)11-15(17)13-18(16)20/h5,8,10,15-18,20-21H,2-4,6-7,9,11-13H2,1H3/t15-,16+,17+,18+,19+/m0/s1
InChIKeyBEFWULSINHIMIT-UURKPOQGSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
(1R,2R,3aS,6aR)-1-(4-hydroxyoct-1-enyl)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 67684153
(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70576189
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-3-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91011724
(3aS,4R,5R,6aR)-4-[(3S,4R)-4-fluoro-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 70586483
2-[(1R,2S,3R,5S)-2-(3-cyano-3-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]acetic acid
CID 88839938
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(1S,3R,4R,5R)-4-(4-ethenyl-4-hydroxydec-1-enyl)-5-(7-hydroxyheptyl)cyclopentane-1,3-diol
CID 54040042
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
2-[(1S,2R,5R)-5-hydroxy-2-prop-2-enylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788284

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The IUPAC name of (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (CID 57089369) is (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.
What is the SMILES notation for (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The canonical SMILES for (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is C=C[C@](O)(C=C[C@@H]1[C@@H]2CC(=C)C[C@H]2C[C@H]1O)CCCCC.
What is the InChIKey of (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
The InChIKey is BEFWULSINHIMIT-UURKPOQGSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-6-7-9-19(21,5-2)10-8-16-17-12-14(3)11-15(17)13-18(16)20/h5,8,10,15-18,20-21H,2-4,6-7,9,11-13H2,1H3/t15-,16+,17+,18+,19+/m0/s1.
What are the key properties of (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?
(1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 290.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,6aR)-1-[(3S)-3-ethenyl-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 57089369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).