(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one

C20H30O4 — CID 12989798

IUPAC(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
SMILESCO[C@@]12C[C@H](O)[C@@H](C[C@@H]3C4=C(C(C)C)C(=O)C[C@]4(C)CC[C@]31C)O2
InChIInChI=1S/C20H30O4/c1-11(2)16-14(22)9-18(3)6-7-19(4)12(17(16)18)8-15-13(21)10-20(19,23-5)24-15/h11-13,15,21H,6-10H2,1-5H3/t12-,13+,15-,18+,19-,20-/m1/s1
InChIKeyVKOOVLPFPAYPLI-QMYCLAAMSA-N
MW334.46 g/mol
LogP3.23
Rot. Bonds2

About (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one

(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one (PubChem CID 12989798) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one.

Molecular Properties

Compound Name(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
PubChem CID12989798
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one
SMILESCO[C@@]12C[C@H](O)[C@@H](C[C@@H]3C4=C(C(C)C)C(=O)C[C@]4(C)CC[C@]31C)O2
InChIInChI=1S/C20H30O4/c1-11(2)16-14(22)9-18(3)6-7-19(4)12(17(16)18)8-15-13(21)10-20(19,23-5)24-15/h11-13,15,21H,6-10H2,1-5H3/t12-,13+,15-,18+,19-,20-/m1/s1
InChIKeyVKOOVLPFPAYPLI-QMYCLAAMSA-N
XLogP3.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one with MolForge

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Related Compounds

(3aS,5aR,9R,10aS)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydrocyclohepta[e]indene-2,6-dione
CID 163075814
(1S,2S,5R,10S,12S)-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-dien-13-one
CID 101347729
(2S,4R,7R,8R,11S,16S,19R,20R)-2-hydroxy-3,3,7,8,11,20-hexamethyl-14-propan-2-yl-23,26-diazaheptacyclo[23.3.1.02,22.04,20.07,19.08,16.011,15]nonacosa-1(29),14,25,27-tetraene-13,24-dione
CID 67050376
(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
CID 146683343
N-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]-4-hydroxythiophene-2-carboxamide
CID 67068764
(1R,2R,5S,10S,13R,14R,17R,19S)-19-hydroxy-1,10,13,14,18,18,23-heptamethyl-7-propan-2-yl-24,27-diazaheptacyclo[15.12.0.02,14.05,13.06,10.019,28.020,25]nonacosa-6,20(25),21,23-tetraene-8,26-dione
CID 67050473
tert-butyl N-[(3aS,5aR,5bR,7aS,11R,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]carbamate
CID 67068866
sodium;N-[(3aS,5aR,5bR,7aR,11aR,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzamide;hydride
CID 173043507
(2S)-N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrrolidine-2-carboxamide
CID 67050402
(1-methylpyrrolidin-3-yl)methyl N-[(3aS,5aR,5bR,7aS,11aS,11bS,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-11-yl]carbamate
CID 67068750
1-[(3aS,5aR,5bR,7aR,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]-3-cyclohexylurea
CID 67068736
N-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]-1-methylpyrazole-4-carboxamide
CID 67050174

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
The IUPAC name of (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one (CID 12989798) is (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one.
What is the SMILES notation for (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
The canonical SMILES for (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one is CO[C@@]12C[C@H](O)[C@@H](C[C@@H]3C4=C(C(C)C)C(=O)C[C@]4(C)CC[C@]31C)O2.
What is the InChIKey of (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
The InChIKey is VKOOVLPFPAYPLI-QMYCLAAMSA-N. The full InChI is InChI=1S/C20H30O4/c1-11(2)16-14(22)9-18(3)6-7-19(4)12(17(16)18)8-15-13(21)10-20(19,23-5)24-15/h11-13,15,21H,6-10H2,1-5H3/t12-,13+,15-,18+,19-,20-/m1/s1.
What are the key properties of (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one?
(1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one has a molecular weight of 334.46 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,10R,12R,13S)-13-hydroxy-1-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-en-7-one is sourced from PubChem (CID 12989798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).