(3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol

C18H30O8 — CID 12016259

IUPAC(3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@@H]2OC3(OC)CCCCC3(OC)O[C@@H]12
InChIInChI=1S/C18H30O8/c1-16(2)23-11-10(19)12-15(13(20-3)14(11)24-16)26-18(22-5)9-7-6-8-17(18,21-4)25-12/h10-15,19H,6-9H2,1-5H3/t10-,11-,12-,13+,14-,15+,17?,18?/m0/s1
InChIKeyRXYRKYDATZLQLW-AUCWCIOJSA-N
MW374.43 g/mol
LogP0.94
Rot. Bonds3

About (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol

(3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol (PubChem CID 12016259) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol.

Molecular Properties

Compound Name(3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol
PubChem CID12016259
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Name(3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@@H]2OC3(OC)CCCCC3(OC)O[C@@H]12
InChIInChI=1S/C18H30O8/c1-16(2)23-11-10(19)12-15(13(20-3)14(11)24-16)26-18(22-5)9-7-6-8-17(18,21-4)25-12/h10-15,19H,6-9H2,1-5H3/t10-,11-,12-,13+,14-,15+,17?,18?/m0/s1
InChIKeyRXYRKYDATZLQLW-AUCWCIOJSA-N
XLogP0.94
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol with MolForge

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Related Compounds

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CID 10519586
(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
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(1R,3S,4S,7R,8S,10R)-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecane-6,7-diol
CID 10590599
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(1S,3S,4S,6S,7R,8S,10S)-6-ethylsulfanyl-1,10-dimethoxy-4-methyl-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-ol
CID 10783947
(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
CID 131971311
CID 131971311
(1R,2S,6S,7S,8R,9S)-7-chloro-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
CID 44573140
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
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[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
CID 11406363
CID 11406363

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol?
The IUPAC name of (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol (CID 12016259) is (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol.
What is the SMILES notation for (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol?
The canonical SMILES for (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O)[C@@H]2OC3(OC)CCCCC3(OC)O[C@@H]12.
What is the InChIKey of (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol?
The InChIKey is RXYRKYDATZLQLW-AUCWCIOJSA-N. The full InChI is InChI=1S/C18H30O8/c1-16(2)23-11-10(19)12-15(13(20-3)14(11)24-16)26-18(22-5)9-7-6-8-17(18,21-4)25-12/h10-15,19H,6-9H2,1-5H3/t10-,11-,12-,13+,14-,15+,17?,18?/m0/s1.
What are the key properties of (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol?
(3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol has a molecular weight of 374.43 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,4aS,10aS,11S,11aS)-4,5a,9a-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthren-11-ol is sourced from PubChem (CID 12016259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).