(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde

C20H30O2 — CID 102161274

IUPAC(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@@]12C=O
InChIInChI=1S/C20H30O2/c1-15(2)7-5-8-16(3)18-10-12-19(4)11-6-9-17(13-21)20(18,19)14-22/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3/t16-,18+,19-,20+/m1/s1
InChIKeyZDYQJRZAQZKQKM-MDNKFWRPSA-N
MW302.46 g/mol
LogP4.89
Rot. Bonds6

About (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde

(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde (PubChem CID 102161274) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde.

Molecular Properties

Compound Name(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
PubChem CID102161274
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@@]12C=O
InChIInChI=1S/C20H30O2/c1-15(2)7-5-8-16(3)18-10-12-19(4)11-6-9-17(13-21)20(18,19)14-22/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3/t16-,18+,19-,20+/m1/s1
InChIKeyZDYQJRZAQZKQKM-MDNKFWRPSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
The IUPAC name of (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde (CID 102161274) is (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde.
What is the SMILES notation for (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
The canonical SMILES for (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde is CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)CCC=C(C=O)[C@@]12C=O.
What is the InChIKey of (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
The InChIKey is ZDYQJRZAQZKQKM-MDNKFWRPSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(2)7-5-8-16(3)18-10-12-19(4)11-6-9-17(13-21)20(18,19)14-22/h7,9,13-14,16,18H,5-6,8,10-12H2,1-4H3/t16-,18+,19-,20+/m1/s1.
What are the key properties of (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
(3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde is sourced from PubChem (CID 102161274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).