(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde

C17H26O2 — CID 91534359

IUPAC(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde
SMILESO=CC1CC2CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]3[C@H]2CO1
InChIInChI=1S/C17H26O2/c18-9-13-8-12-5-7-15-14-3-1-2-11(14)4-6-16(15)17(12)10-19-13/h9,11-17H,1-8,10H2/t11-,12?,13?,14+,15-,16-,17-/m0/s1
InChIKeySITXTFPXSGGRAG-ZTZDZXKLSA-N
MW262.39 g/mol
LogP3.44
Rot. Bonds1

About (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde

(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde (PubChem CID 91534359) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde.

Molecular Properties

Compound Name(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde
PubChem CID91534359
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde
SMILESO=CC1CC2CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]3[C@H]2CO1
InChIInChI=1S/C17H26O2/c18-9-13-8-12-5-7-15-14-3-1-2-11(14)4-6-16(15)17(12)10-19-13/h9,11-17H,1-8,10H2/t11-,12?,13?,14+,15-,16-,17-/m0/s1
InChIKeySITXTFPXSGGRAG-ZTZDZXKLSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde with MolForge

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Related Compounds

(3R,8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 91117420
ethane;tricyclo[4.4.0.02,8]decane
CID 91556011
3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 20683773
(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368410
tricyclo[4.4.0.02,8]decane
CID 585864
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
ethane;3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 143732334
CID 57112013
CID 57112013
tetracyclo[9.7.0.03,8.012,16]octadecane
CID 140868120
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 77359827
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;adamantane;bicyclo[2.2.1]heptane;cyclobutane;cyclododecane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane;2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene;tricyclo[5.2.1.02,6]decane
CID 159041976
[(8S,9R,10S,13R,14S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanediol
CID 56979425

Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde?
The IUPAC name of (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde (CID 91534359) is (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde.
What is the SMILES notation for (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde?
The canonical SMILES for (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde is O=CC1CC2CC[C@H]3[C@@H]4CCC[C@H]4CC[C@@H]3[C@H]2CO1.
What is the InChIKey of (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde?
The InChIKey is SITXTFPXSGGRAG-ZTZDZXKLSA-N. The full InChI is InChI=1S/C17H26O2/c18-9-13-8-12-5-7-15-14-3-1-2-11(14)4-6-16(15)17(12)10-19-13/h9,11-17H,1-8,10H2/t11-,12?,13?,14+,15-,16-,17-/m0/s1.
What are the key properties of (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde?
(3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde has a molecular weight of 262.39 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,9aS,9bS,11aS)-1,2,3,3a,3b,4,5,5a,6,7,9,9a,9b,10,11,11a-hexadecahydroindeno[4,5-h]isochromene-7-carbaldehyde is sourced from PubChem (CID 91534359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).