(2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C25H46O — CID 57114294

IUPAC(2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCC[C@@H]1CCC2C(CCC3C[C@H](OCCCCC)CCC32)C1
InChIInChI=1S/C25H46O/c1-3-5-7-8-10-20-11-15-24-21(18-20)12-13-22-19-23(14-16-25(22)24)26-17-9-6-4-2/h20-25H,3-19H2,1-2H3/t20-,21?,22?,23-,24?,25?/m1/s1
InChIKeyOHGWYZKHPXLWOT-KTNNQIPISA-N
MW362.64 g/mol
LogP7.77
Rot. Bonds10

About (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

(2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 57114294) has the molecular formula C25H46O and a molecular weight of 362.64 g/mol. Its IUPAC name is (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name(2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID57114294
Molecular FormulaC25H46O
Molecular Weight362.64 g/mol
Exact Mass362.35
IUPAC Name(2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCCCC[C@@H]1CCC2C(CCC3C[C@H](OCCCCC)CCC32)C1
InChIInChI=1S/C25H46O/c1-3-5-7-8-10-20-11-15-24-21(18-20)12-13-22-19-23(14-16-25(22)24)26-17-9-6-4-2/h20-25H,3-19H2,1-2H3/t20-,21?,22?,23-,24?,25?/m1/s1
InChIKeyOHGWYZKHPXLWOT-KTNNQIPISA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene with MolForge

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Related Compounds

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(trans,trans)-4-Ethoxy-4'-propyl-1,1'-bicyclohexyl
CID 559130
Microdiplane
CID 139586091
1-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
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CID 163013328
Picrasane
CID 9548710
1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
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Perhydronaphthopyran
CID 53707571
Decahydronaphthyloxide
CID 129801698
(2R,4aR)-2-(2,2-difluoroethenoxy)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20810902

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 57114294) is (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCCCCC[C@@H]1CCC2C(CCC3C[C@H](OCCCCC)CCC32)C1.
What is the InChIKey of (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is OHGWYZKHPXLWOT-KTNNQIPISA-N. The full InChI is InChI=1S/C25H46O/c1-3-5-7-8-10-20-11-15-24-21(18-20)12-13-22-19-23(14-16-25(22)24)26-17-9-6-4-2/h20-25H,3-19H2,1-2H3/t20-,21?,22?,23-,24?,25?/m1/s1.
What are the key properties of (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
(2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 362.64 g/mol, XLogP of 7.77, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2-hexyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 57114294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).