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

C22H40 — CID 54101502

IUPAC(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCC[C@@H]1CCC2C(CCC3C[C@H](CCCC)CCC32)C1
InChIInChI=1S/C22H40/c1-3-5-7-17-9-13-21-19(15-17)11-12-20-16-18(8-6-4-2)10-14-22(20)21/h17-22H,3-16H2,1-2H3/t17-,18-,19?,20?,21?,22?/m1/s1
InChIKeyNAUQIDPMQRASKK-YPTFUILJSA-N
MW304.56 g/mol
LogP7.23
Rot. Bonds6

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

(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 54101502) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID54101502
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCC[C@@H]1CCC2C(CCC3C[C@H](CCCC)CCC32)C1
InChIInChI=1S/C22H40/c1-3-5-7-17-9-13-21-19(15-17)11-12-20-16-18(8-6-4-2)10-14-22(20)21/h17-22H,3-16H2,1-2H3/t17-,18-,19?,20?,21?,22?/m1/s1
InChIKeyNAUQIDPMQRASKK-YPTFUILJSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
CID 13480019
(2R,7R)-2-butyl-7-pentoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 56998693
(2S,4aR,8aR)-2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 95479599
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
7-butyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benzo[e]benzimidazole
CID 143720888
(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 70454015
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
CID 57268895

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 54101502) is (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCCC[C@@H]1CCC2C(CCC3C[C@H](CCCC)CCC32)C1.
What is the InChIKey of (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is NAUQIDPMQRASKK-YPTFUILJSA-N. The full InChI is InChI=1S/C22H40/c1-3-5-7-17-9-13-21-19(15-17)11-12-20-16-18(8-6-4-2)10-14-22(20)21/h17-22H,3-16H2,1-2H3/t17-,18-,19?,20?,21?,22?/m1/s1.
What are the key properties of (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 304.56 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 54101502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).