(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H46O12 — CID 71260072

IUPAC(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCOc1cc(OCCCC)c2c(c1)O[C@H](c1ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)c(OCCCC)c1)[C@@H](O)C2
InChIInChI=1S/C33H46O12/c1-4-7-12-40-20-16-24(41-13-8-5-2)21-18-22(34)30(43-25(21)17-20)19-10-11-23(26(15-19)42-14-9-6-3)44-33-29(37)27(35)28(36)31(45-33)32(38)39/h10-11,15-17,22,27-31,33-37H,4-9,12-14,18H2,1-3H3,(H,38,39)/t22-,27-,28-,29?,30+,31?,33+/m0/s1
InChIKeyVPTYLUPYNBUOTN-BYFSXLJQSA-N
MW634.72 g/mol
LogP3.53
Rot. Bonds16

About (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 71260072) has the molecular formula C33H46O12 and a molecular weight of 634.72 g/mol. Its IUPAC name is (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID71260072
Molecular FormulaC33H46O12
Molecular Weight634.72 g/mol
Exact Mass634.30
IUPAC Name(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCOc1cc(OCCCC)c2c(c1)O[C@H](c1ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)c(OCCCC)c1)[C@@H](O)C2
InChIInChI=1S/C33H46O12/c1-4-7-12-40-20-16-24(41-13-8-5-2)21-18-22(34)30(43-25(21)17-20)19-10-11-23(26(15-19)42-14-9-6-3)44-33-29(37)27(35)28(36)31(45-33)32(38)39/h10-11,15-17,22,27-31,33-37H,4-9,12-14,18H2,1-3H3,(H,38,39)/t22-,27-,28-,29?,30+,31?,33+/m0/s1
InChIKeyVPTYLUPYNBUOTN-BYFSXLJQSA-N
XLogP3.53
TPSA173.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 71260072) is (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCOc1cc(OCCCC)c2c(c1)O[C@H](c1ccc(O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](O)C3O)c(OCCCC)c1)[C@@H](O)C2.
What is the InChIKey of (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is VPTYLUPYNBUOTN-BYFSXLJQSA-N. The full InChI is InChI=1S/C33H46O12/c1-4-7-12-40-20-16-24(41-13-8-5-2)21-18-22(34)30(43-25(21)17-20)19-10-11-23(26(15-19)42-14-9-6-3)44-33-29(37)27(35)28(36)31(45-33)32(38)39/h10-11,15-17,22,27-31,33-37H,4-9,12-14,18H2,1-3H3,(H,38,39)/t22-,27-,28-,29?,30+,31?,33+/m0/s1.
What are the key properties of (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 634.72 g/mol, XLogP of 3.53, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 71260072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).