(1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

C20H30O3 — CID 162852536

IUPAC(1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@@]1(C)[C@H]2CC=C(C=O)[C@@H](C=O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H30O3/c1-14(2)6-5-10-20(4)17-8-7-15(12-21)16(13-22)19(17,3)11-9-18(20)23/h6-7,12-13,16-18,23H,5,8-11H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyOEXHIFJIFYBGON-CXQPBAHBSA-N
MW318.46 g/mol
LogP3.86
Rot. Bonds5

About (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde

(1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (PubChem CID 162852536) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
PubChem CID162852536
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
SMILESCC(C)=CCC[C@@]1(C)[C@H]2CC=C(C=O)[C@@H](C=O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H30O3/c1-14(2)6-5-10-20(4)17-8-7-15(12-21)16(13-22)19(17,3)11-9-18(20)23/h6-7,12-13,16-18,23H,5,8-11H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1
InChIKeyOEXHIFJIFYBGON-CXQPBAHBSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The IUPAC name of (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde (CID 162852536) is (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde.
What is the SMILES notation for (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The canonical SMILES for (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is CC(C)=CCC[C@@]1(C)[C@H]2CC=C(C=O)[C@@H](C=O)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
The InChIKey is OEXHIFJIFYBGON-CXQPBAHBSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)6-5-10-20(4)17-8-7-15(12-21)16(13-22)19(17,3)11-9-18(20)23/h6-7,12-13,16-18,23H,5,8-11H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1.
What are the key properties of (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde?
(1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde is sourced from PubChem (CID 162852536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).