(1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

C24H41NO2 — CID 71583072

IUPAC(1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccoc3)CC[C@]12C
InChIInChI=1S/C24H41NO2/c1-17(2)7-6-8-18(3)20-9-12-24(5)22(26)21(10-13-23(20,24)4)25-15-19-11-14-27-16-19/h11,14,16-18,20-22,25-26H,6-10,12-13,15H2,1-5H3/t18-,20-,21+,22-,23-,24+/m1/s1
InChIKeyBDZTXNUVDKOFAO-KAJOGEKBSA-N
MW375.60 g/mol
LogP5.78
Rot. Bonds8

About (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71583072) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71583072
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name(1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccoc3)CC[C@]12C
InChIInChI=1S/C24H41NO2/c1-17(2)7-6-8-18(3)20-9-12-24(5)22(26)21(10-13-23(20,24)4)25-15-19-11-14-27-16-19/h11,14,16-18,20-22,25-26H,6-10,12-13,15H2,1-5H3/t18-,20-,21+,22-,23-,24+/m1/s1
InChIKeyBDZTXNUVDKOFAO-KAJOGEKBSA-N
XLogP5.78
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(4,4-dimethylcyclohexyl)-N-(furan-3-ylmethyl)methanamine
CID 115774680
(3R,4R)-4-(furan-3-ylmethylamino)pyrrolidin-3-ol
CID 126847141
(3S,5S,6S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 23258271
N-(furan-3-ylmethyl)-5-methylhexan-2-amine
CID 62997685
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162946202
(3S,5R,9R,10R,13R,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 3082501
(3R,10R,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-3,4,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 143227846
N-(furan-3-ylmethyl)-2-methoxycyclopentan-1-amine
CID 63002147
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
N-(furan-3-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine
CID 63204890
1-[4-(furan-3-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 63000805

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71583072) is (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H](O)[C@@H](NCc3ccoc3)CC[C@]12C.
What is the InChIKey of (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is BDZTXNUVDKOFAO-KAJOGEKBSA-N. The full InChI is InChI=1S/C24H41NO2/c1-17(2)7-6-8-18(3)20-9-12-24(5)22(26)21(10-13-23(20,24)4)25-15-19-11-14-27-16-19/h11,14,16-18,20-22,25-26H,6-10,12-13,15H2,1-5H3/t18-,20-,21+,22-,23-,24+/m1/s1.
What are the key properties of (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
(1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 375.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,5S,7aR)-5-(furan-3-ylmethylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 71583072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).