(1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde

C18H30O2 — CID 10967863

IUPAC(1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
SMILESC[C@]12CC[C@H](CC3CCCCC3)C[C@@]1(O)CC[C@@H]2C=O
InChIInChI=1S/C18H30O2/c1-17-9-7-15(11-14-5-3-2-4-6-14)12-18(17,20)10-8-16(17)13-19/h13-16,20H,2-12H2,1H3/t15-,16-,17-,18+/m1/s1
InChIKeyYPAOPTUYOGLBPU-TVFCKZIOSA-N
MW278.44 g/mol
LogP4.10
Rot. Bonds3

About (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde

(1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde (PubChem CID 10967863) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
PubChem CID10967863
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
SMILESC[C@]12CC[C@H](CC3CCCCC3)C[C@@]1(O)CC[C@@H]2C=O
InChIInChI=1S/C18H30O2/c1-17-9-7-15(11-14-5-3-2-4-6-14)12-18(17,20)10-8-16(17)13-19/h13-16,20H,2-12H2,1H3/t15-,16-,17-,18+/m1/s1
InChIKeyYPAOPTUYOGLBPU-TVFCKZIOSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.10
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 (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The IUPAC name of (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde (CID 10967863) is (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde.
What is the SMILES notation for (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The canonical SMILES for (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde is C[C@]12CC[C@H](CC3CCCCC3)C[C@@]1(O)CC[C@@H]2C=O.
What is the InChIKey of (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The InChIKey is YPAOPTUYOGLBPU-TVFCKZIOSA-N. The full InChI is InChI=1S/C18H30O2/c1-17-9-7-15(11-14-5-3-2-4-6-14)12-18(17,20)10-8-16(17)13-19/h13-16,20H,2-12H2,1H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
(1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde has a molecular weight of 278.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5R,7aR)-5-(cyclohexylmethyl)-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde is sourced from PubChem (CID 10967863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).