(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol

C18H30O5 — CID 11723912

IUPAC(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol
SMILESCO[C@@H]1O[C@H]2CCC(C)(C)[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@@H](O)[C@@H]1[C@@]23C
InChIInChI=1S/C18H30O5/c1-16(2)8-7-9-18(5)10(15(20-6)21-9)11(19)12-13(14(16)18)23-17(3,4)22-12/h9-15,19H,7-8H2,1-6H3/t9-,10-,11-,12-,13-,14-,15+,18+/m0/s1
InChIKeyOELQARRTLZTCAT-YWKMNKENSA-N
MW326.43 g/mol
LogP2.31
Rot. Bonds1

About (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol

(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol (PubChem CID 11723912) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol.

Molecular Properties

Compound Name(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol
PubChem CID11723912
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol
SMILESCO[C@@H]1O[C@H]2CCC(C)(C)[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@@H](O)[C@@H]1[C@@]23C
InChIInChI=1S/C18H30O5/c1-16(2)8-7-9-18(5)10(15(20-6)21-9)11(19)12-13(14(16)18)23-17(3,4)22-12/h9-15,19H,7-8H2,1-6H3/t9-,10-,11-,12-,13-,14-,15+,18+/m0/s1
InChIKeyOELQARRTLZTCAT-YWKMNKENSA-N
XLogP2.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol with MolForge

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Related Compounds

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CID 163285390
(1R,6R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-ol
CID 71171615
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(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-ol
CID 164935294
(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
(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
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
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CID 71750396
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[(2R,3R,4S,5R,6R)-2-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4,5-dihydroxy-6-methoxyoxan-3-yl] acetate
CID 102096226
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CID 46782216

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol?
The IUPAC name of (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol (CID 11723912) is (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol.
What is the SMILES notation for (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol?
The canonical SMILES for (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol is CO[C@@H]1O[C@H]2CCC(C)(C)[C@@H]3[C@H]4OC(C)(C)O[C@H]4[C@@H](O)[C@@H]1[C@@]23C.
What is the InChIKey of (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol?
The InChIKey is OELQARRTLZTCAT-YWKMNKENSA-N. The full InChI is InChI=1S/C18H30O5/c1-16(2)8-7-9-18(5)10(15(20-6)21-9)11(19)12-13(14(16)18)23-17(3,4)22-12/h9-15,19H,7-8H2,1-6H3/t9-,10-,11-,12-,13-,14-,15+,18+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol?
(1S,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol has a molecular weight of 326.43 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,2R,6S,7S,8S,9R,11S,15S)-9-methoxy-4,4,14,14,15-pentamethyl-3,5,10-trioxatetracyclo[6.6.1.02,6.011,15]pentadecan-7-ol is sourced from PubChem (CID 11723912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).