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

C15H24O4 — CID 11334679

IUPAC(2R,3S,5R,7S,7aR)-2,7-dihydroxy-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)[C@H](O)C2(C)C
InChIInChI=1S/C15H24O4/c1-8-5-10(18)12-11(9(8)6-16)15(4,7-17)13(19)14(12,2)3/h6,8,10,12-13,17-19H,5,7H2,1-4H3/t8-,10+,12-,13-,15-/m1/s1
InChIKeyHFLYKFYHNXRCFY-ZAFNGOSVSA-N
MW268.35 g/mol
LogP0.90
Rot. Bonds2

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

(2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde (PubChem CID 11334679) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde.

Molecular Properties

Compound Name(2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde
PubChem CID11334679
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(2R,3S,5R,7S,7aR)-2,7-dihydroxy-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)[C@H](O)C2(C)C
InChIInChI=1S/C15H24O4/c1-8-5-10(18)12-11(9(8)6-16)15(4,7-17)13(19)14(12,2)3/h6,8,10,12-13,17-19H,5,7H2,1-4H3/t8-,10+,12-,13-,15-/m1/s1
InChIKeyHFLYKFYHNXRCFY-ZAFNGOSVSA-N
XLogP0.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
The IUPAC name of (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde (CID 11334679) is (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde.
What is the SMILES notation for (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
The canonical SMILES for (2R,3S,5R,7S,7aR)-2,7-dihydroxy-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)[C@H](O)C2(C)C.
What is the InChIKey of (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
The InChIKey is HFLYKFYHNXRCFY-ZAFNGOSVSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-5-10(18)12-11(9(8)6-16)15(4,7-17)13(19)14(12,2)3/h6,8,10,12-13,17-19H,5,7H2,1-4H3/t8-,10+,12-,13-,15-/m1/s1.
What are the key properties of (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde?
(2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde has a molecular weight of 268.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,7S,7aR)-2,7-dihydroxy-3-(hydroxymethyl)-1,1,3,5-tetramethyl-5,6,7,7a-tetrahydro-2H-indene-4-carbaldehyde is sourced from PubChem (CID 11334679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).