(3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one

C38H66O7 — CID 54005969

IUPAC(3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
SMILESC=C/C=C\[C@H](C)C(OC)[C@@H](C)C(OC)[C@@H](C)C/C(C)=C\[C@H](C)C(OC)[C@@H](C)/C=C(/C)C(CC1OC(=O)[C@H](C)C(OC)[C@H]1C)OC
InChIInChI=1S/C38H66O7/c1-16-17-18-24(3)35(42-13)30(9)36(43-14)27(6)20-23(2)19-26(5)34(41-12)28(7)21-25(4)32(40-11)22-33-29(8)37(44-15)31(10)38(39)45-33/h16-19,21,24,26-37H,1,20,22H2,2-15H3/b18-17-,23-19-,25-21-/t24-,26-,27-,28-,29-,30+,31+,32?,33?,34?,35?,36?,37?/m0/s1
InChIKeyKOXHJVANCRDAQF-DILSGGFUSA-N
MW634.94 g/mol
LogP7.85
Rot. Bonds20

About (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one

(3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one (PubChem CID 54005969) has the molecular formula C38H66O7 and a molecular weight of 634.94 g/mol. Its IUPAC name is (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one.

Molecular Properties

Compound Name(3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
PubChem CID54005969
Molecular FormulaC38H66O7
Molecular Weight634.94 g/mol
Exact Mass634.48
IUPAC Name(3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
SMILESC=C/C=C\[C@H](C)C(OC)[C@@H](C)C(OC)[C@@H](C)C/C(C)=C\[C@H](C)C(OC)[C@@H](C)/C=C(/C)C(CC1OC(=O)[C@H](C)C(OC)[C@H]1C)OC
InChIInChI=1S/C38H66O7/c1-16-17-18-24(3)35(42-13)30(9)36(43-14)27(6)20-23(2)19-26(5)34(41-12)28(7)21-25(4)32(40-11)22-33-29(8)37(44-15)31(10)38(39)45-33/h16-19,21,24,26-37H,1,20,22H2,2-15H3/b18-17-,23-19-,25-21-/t24-,26-,27-,28-,29-,30+,31+,32?,33?,34?,35?,36?,37?/m0/s1
InChIKeyKOXHJVANCRDAQF-DILSGGFUSA-N
XLogP7.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.94
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
The IUPAC name of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one (CID 54005969) is (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one.
What is the SMILES notation for (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
The canonical SMILES for (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one is C=C/C=C\[C@H](C)C(OC)[C@@H](C)C(OC)[C@@H](C)C/C(C)=C\[C@H](C)C(OC)[C@@H](C)/C=C(/C)C(CC1OC(=O)[C@H](C)C(OC)[C@H]1C)OC.
What is the InChIKey of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
The InChIKey is KOXHJVANCRDAQF-DILSGGFUSA-N. The full InChI is InChI=1S/C38H66O7/c1-16-17-18-24(3)35(42-13)30(9)36(43-14)27(6)20-23(2)19-26(5)34(41-12)28(7)21-25(4)32(40-11)22-33-29(8)37(44-15)31(10)38(39)45-33/h16-19,21,24,26-37H,1,20,22H2,2-15H3/b18-17-,23-19-,25-21-/t24-,26-,27-,28-,29-,30+,31+,32?,33?,34?,35?,36?,37?/m0/s1.
What are the key properties of (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one?
(3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one has a molecular weight of 634.94 g/mol, XLogP of 7.85, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-methoxy-3,5-dimethyl-6-[(3Z,5S,7S,8Z,11S,13S,15S,16Z)-2,6,12,14-tetramethoxy-3,5,7,9,11,13,15-heptamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one is sourced from PubChem (CID 54005969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).