(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C20H32O2 — CID 101412319

IUPAC(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C/C(C)=C\C[C@@H]1[C@@]2(C)CCC[C@](C)(C=O)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H32O2/c1-6-15(2)8-9-17-19(4)12-7-11-18(3,14-21)16(19)10-13-20(17,5)22/h6,8,14,16-17,22H,1,7,9-13H2,2-5H3/b15-8-/t16-,17+,18+,19-,20+/m0/s1
InChIKeyULTPVZGRCYQODX-PWYOGPCMSA-N
MW304.47 g/mol
LogP4.68
Rot. Bonds4

About (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 101412319) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID101412319
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC=C/C(C)=C\C[C@@H]1[C@@]2(C)CCC[C@](C)(C=O)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H32O2/c1-6-15(2)8-9-17-19(4)12-7-11-18(3,14-21)16(19)10-13-20(17,5)22/h6,8,14,16-17,22H,1,7,9-13H2,2-5H3/b15-8-/t16-,17+,18+,19-,20+/m0/s1
InChIKeyULTPVZGRCYQODX-PWYOGPCMSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde with MolForge

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Related Compounds

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(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
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Myricolal
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(1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-2,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 101412319) is (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCC[C@](C)(C=O)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is ULTPVZGRCYQODX-PWYOGPCMSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-15(2)8-9-17-19(4)12-7-11-18(3,14-21)16(19)10-13-20(17,5)22/h6,8,14,16-17,22H,1,7,9-13H2,2-5H3/b15-8-/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 304.47 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 101412319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).