(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol

C22H45NO3 — CID 70583774

IUPAC(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol
SMILESCCCCCCCCCN(C)[C@H]1[C@H](OCCCCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H45NO3/c1-4-6-8-10-11-12-14-16-23(3)21-19(24)18-20(25)22(21)26-17-15-13-9-7-5-2/h19-22,24-25H,4-18H2,1-3H3/t19-,20+,21+,22+/m0/s1
InChIKeyMPDUBADJDRUZKN-DXBBTUNJSA-N
MW371.61 g/mol
LogP4.52
Rot. Bonds16

About (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol

(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol (PubChem CID 70583774) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol
PubChem CID70583774
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Name(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol
SMILESCCCCCCCCCN(C)[C@H]1[C@H](OCCCCCCC)[C@H](O)C[C@@H]1O
InChIInChI=1S/C22H45NO3/c1-4-6-8-10-11-12-14-16-23(3)21-19(24)18-20(25)22(21)26-17-15-13-9-7-5-2/h19-22,24-25H,4-18H2,1-3H3/t19-,20+,21+,22+/m0/s1
InChIKeyMPDUBADJDRUZKN-DXBBTUNJSA-N
XLogP4.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4S,5R)-4-[heptyl(methyl)amino]-5-(2-hydroxyheptoxy)cyclopentane-1,3-diol
CID 70583370
3,5-dimethyl-2-[methyl(pentyl)amino]cyclohexan-1-ol
CID 64751671
(1R,2S,3R,5S)-2-heptoxy-N-methyl-N-nonyl-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70583794
5-nonoxycyclopenta-1,3-diene
CID 172821169
ethyl 6-[methyl-[(1S,2R,3S,5R)-2-octoxy-3,5-bis(phenylmethoxy)cyclopentyl]amino]hexanoate
CID 70583302
5-octadecoxybicyclo[2.2.1]heptan-2-ol
CID 173215531
2-heptoxycyclohexan-1-ol
CID 18953012
heptoxycyclopropane
CID 54099544
3-tetradecoxycyclohexan-1-ol
CID 173215393
4-hexoxypyrrolidin-3-ol
CID 63701868
1-[(1R,2S,3R,5S)-2-[heptyl(methyl)amino]-3,5-bis(phenylmethoxy)cyclopentyl]oxy-2-methylheptan-2-ol
CID 70583260
N-methyl-4-[6-[methyl(pentyl)amino]hexoxy]cyclohexan-1-amine
CID 70021761

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol (CID 70583774) is (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol is CCCCCCCCCN(C)[C@H]1[C@H](OCCCCCCC)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol?
The InChIKey is MPDUBADJDRUZKN-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H45NO3/c1-4-6-8-10-11-12-14-16-23(3)21-19(24)18-20(25)22(21)26-17-15-13-9-7-5-2/h19-22,24-25H,4-18H2,1-3H3/t19-,20+,21+,22+/m0/s1.
What are the key properties of (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol?
(1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol has a molecular weight of 371.61 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R)-4-heptoxy-5-[methyl(nonyl)amino]cyclopentane-1,3-diol is sourced from PubChem (CID 70583774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).