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

C20H30O3 — CID 102161276

IUPAC(3S,3aR,7R,7aR)-7-hydroxy-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)[C@H](O)CC=C(C=O)[C@@]12C=O
InChIInChI=1S/C20H30O3/c1-14(2)6-5-7-15(3)17-10-11-19(4)18(23)9-8-16(12-21)20(17,19)13-22/h6,8,12-13,15,17-18,23H,5,7,9-11H2,1-4H3/t15-,17+,18-,19+,20+/m1/s1
InChIKeyLJRDSTMUBCLQEO-XZEJUNMKSA-N
MW318.46 g/mol
LogP3.86
Rot. Bonds6

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

(3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde (PubChem CID 102161276) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S,3aR,7R,7aR)-7-hydroxy-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,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
PubChem CID102161276
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S,3aR,7R,7aR)-7-hydroxy-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)[C@H](O)CC=C(C=O)[C@@]12C=O
InChIInChI=1S/C20H30O3/c1-14(2)6-5-7-15(3)17-10-11-19(4)18(23)9-8-16(12-21)20(17,19)13-22/h6,8,12-13,15,17-18,23H,5,7,9-11H2,1-4H3/t15-,17+,18-,19+,20+/m1/s1
InChIKeyLJRDSTMUBCLQEO-XZEJUNMKSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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 (3S,3aR,7R,7aR)-7-hydroxy-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,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde (CID 102161276) is (3S,3aR,7R,7aR)-7-hydroxy-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,7R,7aR)-7-hydroxy-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,7R,7aR)-7-hydroxy-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)[C@H](O)CC=C(C=O)[C@@]12C=O.
What is the InChIKey of (3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
The InChIKey is LJRDSTMUBCLQEO-XZEJUNMKSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)6-5-7-15(3)17-10-11-19(4)18(23)9-8-16(12-21)20(17,19)13-22/h6,8,12-13,15,17-18,23H,5,7,9-11H2,1-4H3/t15-,17+,18-,19+,20+/m1/s1.
What are the key properties of (3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
(3S,3aR,7R,7aR)-7-hydroxy-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 318.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7R,7aR)-7-hydroxy-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 102161276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).