(3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde

C15H24O3 — CID 146684673

IUPAC(3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde
SMILESC[C@@H]1C[C@H](O)[C@H]2C(=C1C=O)[C@](C)(CO)CC2(C)C
InChIInChI=1S/C15H24O3/c1-9-5-11(18)13-12(10(9)6-16)15(4,8-17)7-14(13,2)3/h6,9,11,13,17-18H,5,7-8H2,1-4H3/t9-,11+,13+,15+/m1/s1
InChIKeyWMLLMRZLZKFVSY-XECBFPEOSA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds2

About (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde

(3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde (PubChem CID 146684673) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde
PubChem CID146684673
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde
SMILESC[C@@H]1C[C@H](O)[C@H]2C(=C1C=O)[C@](C)(CO)CC2(C)C
InChIInChI=1S/C15H24O3/c1-9-5-11(18)13-12(10(9)6-16)15(4,8-17)7-14(13,2)3/h6,9,11,13,17-18H,5,7-8H2,1-4H3/t9-,11+,13+,15+/m1/s1
InChIKeyWMLLMRZLZKFVSY-XECBFPEOSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde with MolForge

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Related Compounds

(-)-Merulidial
CID 115072
7-Hydroxydeacetylbotryenalol
CID 11334679
Botryenalol
CID 15786208
10Beta-Hydroxyisodauc-6-En-14-Al
CID 46849806
Methyl botryenaloate
CID 11011393
Aphanamol Ii
CID 44566761
8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde
CID 14446663
(6S,7bS)-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-4-one
CID 101258652
Methyl acetyl botryenaloate
CID 101688438
7alpha-Hydroxybotryenalol
CID 102034773
(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
(3S,3aR,7S,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161278

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
The IUPAC name of (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde (CID 146684673) is (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde.
What is the SMILES notation for (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
The canonical SMILES for (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde is C[C@@H]1C[C@H](O)[C@H]2C(=C1C=O)[C@](C)(CO)CC2(C)C.
What is the InChIKey of (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
The InChIKey is WMLLMRZLZKFVSY-XECBFPEOSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-5-11(18)13-12(10(9)6-16)15(4,8-17)7-14(13,2)3/h6,9,11,13,17-18H,5,7-8H2,1-4H3/t9-,11+,13+,15+/m1/s1.
What are the key properties of (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
(3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde has a molecular weight of 252.35 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7S,7aR)-7-hydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde is sourced from PubChem (CID 146684673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).