[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate

C19H36O7PS- — CID 59991593

IUPAC[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate
SMILESCC(C)OC[C@H]1O[C@@H](C)C[C@H]1SP(=O)([O-])OC[C@@H]1C(OC(C)C)C[C@H](C)C1O
InChIInChI=1S/C19H37O7PS/c1-11(2)23-10-17-18(8-14(6)26-17)28-27(21,22)24-9-15-16(25-12(3)4)7-13(5)19(15)20/h11-20H,7-10H2,1-6H3,(H,21,22)/p-1/t13-,14-,15+,16?,17+,18+,19?/m0/s1
InChIKeyWNLCRLGMDZDJQM-ZFHDHYRHSA-M
MW439.53 g/mol
LogP2.99
Rot. Bonds10

About [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate

[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate (PubChem CID 59991593) has the molecular formula C19H36O7PS- and a molecular weight of 439.53 g/mol. Its IUPAC name is [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate.

Molecular Properties

Compound Name[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate
PubChem CID59991593
Molecular FormulaC19H36O7PS-
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate
SMILESCC(C)OC[C@H]1O[C@@H](C)C[C@H]1SP(=O)([O-])OC[C@@H]1C(OC(C)C)C[C@H](C)C1O
InChIInChI=1S/C19H37O7PS/c1-11(2)23-10-17-18(8-14(6)26-17)28-27(21,22)24-9-15-16(25-12(3)4)7-13(5)19(15)20/h11-20H,7-10H2,1-6H3,(H,21,22)/p-1/t13-,14-,15+,16?,17+,18+,19?/m0/s1
InChIKeyWNLCRLGMDZDJQM-ZFHDHYRHSA-M
XLogP2.99
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate?
The IUPAC name of [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate (CID 59991593) is [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate.
What is the SMILES notation for [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate?
The canonical SMILES for [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate is CC(C)OC[C@H]1O[C@@H](C)C[C@H]1SP(=O)([O-])OC[C@@H]1C(OC(C)C)C[C@H](C)C1O.
What is the InChIKey of [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate?
The InChIKey is WNLCRLGMDZDJQM-ZFHDHYRHSA-M. The full InChI is InChI=1S/C19H37O7PS/c1-11(2)23-10-17-18(8-14(6)26-17)28-27(21,22)24-9-15-16(25-12(3)4)7-13(5)19(15)20/h11-20H,7-10H2,1-6H3,(H,21,22)/p-1/t13-,14-,15+,16?,17+,18+,19?/m0/s1.
What are the key properties of [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate?
[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate has a molecular weight of 439.53 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methoxy-[(2R,3R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl]sulfanylphosphinate is sourced from PubChem (CID 59991593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).