(1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

C17H24O6 — CID 127035633

IUPAC(1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC[C@@]12CC[C@@H]([C@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@@](O)(CO2)C1=O
InChIInChI=1S/C17H24O6/c1-15(20,7-18)10-3-4-16(2)11(10)5-9-13(23-16)12-6-17(21,8-22-12)14(9)19/h10-12,18,20-21H,3-8H2,1-2H3/t10-,11+,12+,15-,16-,17-/m1/s1
InChIKeyOPYPWMGWBUCOSQ-RZNLEFLGSA-N
MW324.37 g/mol
LogP0.29
Rot. Bonds2

About (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

(1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (PubChem CID 127035633) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.

Molecular Properties

Compound Name(1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
PubChem CID127035633
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC[C@@]12CC[C@@H]([C@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@@](O)(CO2)C1=O
InChIInChI=1S/C17H24O6/c1-15(20,7-18)10-3-4-16(2)11(10)5-9-13(23-16)12-6-17(21,8-22-12)14(9)19/h10-12,18,20-21H,3-8H2,1-2H3/t10-,11+,12+,15-,16-,17-/m1/s1
InChIKeyOPYPWMGWBUCOSQ-RZNLEFLGSA-N
XLogP0.29
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The IUPAC name of (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (CID 127035633) is (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.
What is the SMILES notation for (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The canonical SMILES for (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is C[C@@]12CC[C@@H]([C@](C)(O)CO)[C@@H]1CC1=C(O2)[C@@H]2C[C@@](O)(CO2)C1=O.
What is the InChIKey of (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The InChIKey is OPYPWMGWBUCOSQ-RZNLEFLGSA-N. The full InChI is InChI=1S/C17H24O6/c1-15(20,7-18)10-3-4-16(2)11(10)5-9-13(23-16)12-6-17(21,8-22-12)14(9)19/h10-12,18,20-21H,3-8H2,1-2H3/t10-,11+,12+,15-,16-,17-/m1/s1.
What are the key properties of (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
(1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one has a molecular weight of 324.37 g/mol, XLogP of 0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,8S,12R)-7-[(2S)-1,2-dihydroxypropan-2-yl]-12-hydroxy-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is sourced from PubChem (CID 127035633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).