(1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol

C18H34O3 — CID 142240625

IUPAC(1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol
SMILESCO[C@@H]1[C@H](O)C[C@@H](C)[C@](C)(CO)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C18H34O3/c1-12(2)8-7-9-13(3)16-17(21-6)15(20)10-14(4)18(16,5)11-19/h9,12,14-17,19-20H,7-8,10-11H2,1-6H3/b13-9+/t14-,15-,16+,17-,18+/m1/s1
InChIKeyKXTCMKDVFXQMME-MRDWOLNFSA-N
MW298.47 g/mol
LogP3.40
Rot. Bonds6

About (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol

(1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol (PubChem CID 142240625) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol
PubChem CID142240625
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol
SMILESCO[C@@H]1[C@H](O)C[C@@H](C)[C@](C)(CO)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C18H34O3/c1-12(2)8-7-9-13(3)16-17(21-6)15(20)10-14(4)18(16,5)11-19/h9,12,14-17,19-20H,7-8,10-11H2,1-6H3/b13-9+/t14-,15-,16+,17-,18+/m1/s1
InChIKeyKXTCMKDVFXQMME-MRDWOLNFSA-N
XLogP3.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol with MolForge

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Related Compounds

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CID 10448831
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(3S,5aS,6S,7R,9aS)-6-[2-[(5R,6S)-6-(4-hydroperoxy-3-methylpent-4-enyl)-5-hydroxy-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
CID 168278072
(1S)-1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 137660663
(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol
CID 11522629
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CID 44234957
Darutigenol
CID 3037565
1-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 10381480
(1R,2S,3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 137646342
(3S,4R,4aR,4bS,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,10-triol
CID 155526715
(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
CID 101405774
(3S,5aS,6S,7R,9aS)-6-[2-[(3aS,5R,8aS)-1,4,4,6-tetramethyl-3a,5,8,8a-tetrahydro-3H-azulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
CID 76332183

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol (CID 142240625) is (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol is CO[C@@H]1[C@H](O)C[C@@H](C)[C@](C)(CO)[C@H]1/C(C)=C/CCC(C)C.
What is the InChIKey of (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol?
The InChIKey is KXTCMKDVFXQMME-MRDWOLNFSA-N. The full InChI is InChI=1S/C18H34O3/c1-12(2)8-7-9-13(3)16-17(21-6)15(20)10-14(4)18(16,5)11-19/h9,12,14-17,19-20H,7-8,10-11H2,1-6H3/b13-9+/t14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol?
(1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol has a molecular weight of 298.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R)-4-(hydroxymethyl)-2-methoxy-4,5-dimethyl-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 142240625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).