(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde

C20H28O3 — CID 12000424

IUPAC(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=C2C3=CC=C(C=O)C[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)C1
InChIInChI=1S/C20H28O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,11-12,16-17,22-23H,7-10H2,1-4H3/t16-,17+,19+,20-/m0/s1
InChIKeyIXBCZHOTZLYJDA-CUDHKJQZSA-N
MW316.44 g/mol
LogP3.33
Rot. Bonds2

About (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde

(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde (PubChem CID 12000424) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde.

Molecular Properties

Compound Name(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
PubChem CID12000424
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
SMILESCC(C)C1=C2C3=CC=C(C=O)C[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)C1
InChIInChI=1S/C20H28O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,11-12,16-17,22-23H,7-10H2,1-4H3/t16-,17+,19+,20-/m0/s1
InChIKeyIXBCZHOTZLYJDA-CUDHKJQZSA-N
XLogP3.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
The IUPAC name of (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde (CID 12000424) is (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde.
What is the SMILES notation for (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
The canonical SMILES for (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde is CC(C)C1=C2C3=CC=C(C=O)C[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)C1.
What is the InChIKey of (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
The InChIKey is IXBCZHOTZLYJDA-CUDHKJQZSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,11-12,16-17,22-23H,7-10H2,1-4H3/t16-,17+,19+,20-/m0/s1.
What are the key properties of (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde?
(3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aR,6S)-3,6-dihydroxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde is sourced from PubChem (CID 12000424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).