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

C20H30O4 — CID 102161272

IUPAC(3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
SMILESC=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H](O)CC=C(C=O)[C@@]12C=O
InChIInChI=1S/C20H30O4/c1-13(2)17(23)7-5-14(3)16-9-10-19(4)18(24)8-6-15(11-21)20(16,19)12-22/h6,11-12,14,16-18,23-24H,1,5,7-10H2,2-4H3/t14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyFGQBUPFFWVREBP-CISPMOHPSA-N
MW334.46 g/mol
LogP2.83
Rot. Bonds7

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

(3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde (PubChem CID 102161272) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde.

Molecular Properties

Compound Name(3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
PubChem CID102161272
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
SMILESC=C(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H](O)CC=C(C=O)[C@@]12C=O
InChIInChI=1S/C20H30O4/c1-13(2)17(23)7-5-14(3)16-9-10-19(4)18(24)8-6-15(11-21)20(16,19)12-22/h6,11-12,14,16-18,23-24H,1,5,7-10H2,2-4H3/t14-,16+,17+,18+,19+,20+/m1/s1
InChIKeyFGQBUPFFWVREBP-CISPMOHPSA-N
XLogP2.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
The IUPAC name of (3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde (CID 102161272) is (3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde.
What is the SMILES notation for (3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
The canonical SMILES for (3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde is C=C(C)[C@@H](O)CC[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,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
The InChIKey is FGQBUPFFWVREBP-CISPMOHPSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)17(23)7-5-14(3)16-9-10-19(4)18(24)8-6-15(11-21)20(16,19)12-22/h6,11-12,14,16-18,23-24H,1,5,7-10H2,2-4H3/t14-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of (3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde?
(3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde has a molecular weight of 334.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7S,7aR)-7-hydroxy-3-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde is sourced from PubChem (CID 102161272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).