(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione

C20H26O5 — CID 10066203

IUPAC(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@]5(CCC[C@]4(O)C(=O)O5)[C@@]2(C)CC[C@@]1(OC)C3
InChIInChI=1S/C20H26O5/c1-12-14(21)17-8-5-13-19(23)6-4-7-20(13,25-15(19)22)16(17,2)9-10-18(12,11-17)24-3/h13,23H,1,4-11H2,2-3H3/t13-,16+,17+,18-,19-,20+/m1/s1
InChIKeyMLMJPWQQSHHJPX-JPIJUCBSSA-N
MW346.42 g/mol
LogP2.31
Rot. Bonds1

About (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione

(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione (PubChem CID 10066203) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione.

Molecular Properties

Compound Name(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
PubChem CID10066203
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@]5(CCC[C@]4(O)C(=O)O5)[C@@]2(C)CC[C@@]1(OC)C3
InChIInChI=1S/C20H26O5/c1-12-14(21)17-8-5-13-19(23)6-4-7-20(13,25-15(19)22)16(17,2)9-10-18(12,11-17)24-3/h13,23H,1,4-11H2,2-3H3/t13-,16+,17+,18-,19-,20+/m1/s1
InChIKeyMLMJPWQQSHHJPX-JPIJUCBSSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione with MolForge

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Related Compounds

(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
CID 10405464
[(1S,2S,5S,6S,8R,11R,12R)-5,6-dihydroxy-2,12-dimethyl-7,17-dioxo-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-6-yl]methyl (1S,4S,5R,9R,13R,14R,16R)-14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 163053974
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 5458682
(1S,2S,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 102117176
methyl 13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 3795051
methyl (1R,4R,5R,9R,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 6713069
(1R,2R,8R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-9-propan-2-yl-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-16-one
CID 148500813
methyl (1R,2R,5S,8R,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-7,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 25152496
benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
CID 57400024
ethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-methylidene-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44590333
methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate
CID 92973085
(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione
CID 71725146

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
The IUPAC name of (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione (CID 10066203) is (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione.
What is the SMILES notation for (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
The canonical SMILES for (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione is C=C1C(=O)[C@@]23CC[C@H]4[C@@]5(CCC[C@]4(O)C(=O)O5)[C@@]2(C)CC[C@@]1(OC)C3.
What is the InChIKey of (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
The InChIKey is MLMJPWQQSHHJPX-JPIJUCBSSA-N. The full InChI is InChI=1S/C20H26O5/c1-12-14(21)17-8-5-13-19(23)6-4-7-20(13,25-15(19)22)16(17,2)9-10-18(12,11-17)24-3/h13,23H,1,4-11H2,2-3H3/t13-,16+,17+,18-,19-,20+/m1/s1.
What are the key properties of (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione?
(1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione has a molecular weight of 346.42 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8R,11R,12R)-12-hydroxy-5-methoxy-2-methyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione is sourced from PubChem (CID 10066203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).