(4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde

C22H36O3 — CID 123436435

IUPAC(4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde
SMILESCC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C=O)CCC(C=O)(C=O)[C@]12C
InChIInChI=1S/C22H36O3/c1-6-16(2)7-9-18-17(3)8-10-19-20(4,13-23)11-12-22(14-24,15-25)21(18,19)5/h13-19H,6-12H2,1-5H3/t16-,17+,18+,19+,20?,21-/m1/s1
InChIKeyPDNCZORDCLKNSR-YEKHCKQHSA-N
MW348.53 g/mol
LogP4.86
Rot. Bonds7

About (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde

(4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde (PubChem CID 123436435) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde.

Molecular Properties

Compound Name(4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde
PubChem CID123436435
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde
SMILESCC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C=O)CCC(C=O)(C=O)[C@]12C
InChIInChI=1S/C22H36O3/c1-6-16(2)7-9-18-17(3)8-10-19-20(4,13-23)11-12-22(14-24,15-25)21(18,19)5/h13-19H,6-12H2,1-5H3/t16-,17+,18+,19+,20?,21-/m1/s1
InChIKeyPDNCZORDCLKNSR-YEKHCKQHSA-N
XLogP4.86
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde?
The IUPAC name of (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde (CID 123436435) is (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde.
What is the SMILES notation for (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde?
The canonical SMILES for (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde is CC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C=O)CCC(C=O)(C=O)[C@]12C.
What is the InChIKey of (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde?
The InChIKey is PDNCZORDCLKNSR-YEKHCKQHSA-N. The full InChI is InChI=1S/C22H36O3/c1-6-16(2)7-9-18-17(3)8-10-19-20(4,13-23)11-12-22(14-24,15-25)21(18,19)5/h13-19H,6-12H2,1-5H3/t16-,17+,18+,19+,20?,21-/m1/s1.
What are the key properties of (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde?
(4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde has a molecular weight of 348.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7S,8S,8aR)-4,7,8a-trimethyl-8-[(3R)-3-methylpentyl]-3,4a,5,6,7,8-hexahydro-2H-naphthalene-1,1,4-tricarbaldehyde is sourced from PubChem (CID 123436435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).