(4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde

C15H24O2 — CID 90676284

IUPAC(4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@H]2CCC(C=O)=C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)12-6-7-15(3,17)14-5-4-11(9-16)8-13(12)14/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyFHFKLFYRFFKTRP-ZQDZILKHSA-N
MW236.35 g/mol
LogP2.95
Rot. Bonds2

About (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde

(4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde (PubChem CID 90676284) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
PubChem CID90676284
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@H]2CCC(C=O)=C[C@@H]12
InChIInChI=1S/C15H24O2/c1-10(2)12-6-7-15(3,17)14-5-4-11(9-16)8-13(12)14/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyFHFKLFYRFFKTRP-ZQDZILKHSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The IUPAC name of (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde (CID 90676284) is (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde.
What is the SMILES notation for (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The canonical SMILES for (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde is CC(C)[C@@H]1CC[C@@](C)(O)[C@H]2CCC(C=O)=C[C@@H]12.
What is the InChIKey of (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
The InChIKey is FHFKLFYRFFKTRP-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-6-7-15(3,17)14-5-4-11(9-16)8-13(12)14/h8-10,12-14,17H,4-7H2,1-3H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde?
(4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde is sourced from PubChem (CID 90676284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).