(3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

C39H42O7 — CID 11124991

IUPAC(3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESC=CCCCOC1(c2ccccc2)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C39H42O7/c1-2-3-16-25-43-39(33-23-14-7-15-24-33)45-37-36(42-28-32-21-12-6-13-22-32)35(41-27-31-19-10-5-11-20-31)34(44-38(37)46-39)29-40-26-30-17-8-4-9-18-30/h2,4-15,17-24,34-38H,1,3,16,25-29H2/t34-,35-,36+,37+,38+,39?/m1/s1
InChIKeyKYOFAUBNXNYOON-XKDRKNCHSA-N
MW622.76 g/mol
LogP7.31
Rot. Bonds16

About (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

(3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 11124991) has the molecular formula C39H42O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
PubChem CID11124991
Molecular FormulaC39H42O7
Molecular Weight622.76 g/mol
Exact Mass622.29
IUPAC Name(3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESC=CCCCOC1(c2ccccc2)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C39H42O7/c1-2-3-16-25-43-39(33-23-14-7-15-24-33)45-37-36(42-28-32-21-12-6-13-22-32)35(41-27-31-19-10-5-11-20-31)34(44-38(37)46-39)29-40-26-30-17-8-4-9-18-30/h2,4-15,17-24,34-38H,1,3,16,25-29H2/t34-,35-,36+,37+,38+,39?/m1/s1
InChIKeyKYOFAUBNXNYOON-XKDRKNCHSA-N
XLogP7.31
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran with MolForge

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Related Compounds

(3aS,6S,7S)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 90827458
(3aR,5R,6R,7S,7aR)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 11181128
(2R,3R,4S,5R,6R)-2-pent-4-enoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10483847
(3aR,5R,6S,7S,7aR)-2-methoxy-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 11092391
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
CID 10769805
CID 10769805
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,4R,5R)-2-pent-4-enoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxane-3,5-diol
CID 172642128
31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(phenylmethoxy)-5,10,20,25-tetrakis(phenylmethoxymethyl)-15,30-bis(prop-2-enyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane
CID 177416908
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
(2S,3S,4S,5R)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4S,5R)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-5-pent-4-enoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 102526854

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 11124991) is (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is C=CCCCOC1(c2ccccc2)O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is KYOFAUBNXNYOON-XKDRKNCHSA-N. The full InChI is InChI=1S/C39H42O7/c1-2-3-16-25-43-39(33-23-14-7-15-24-33)45-37-36(42-28-32-21-12-6-13-22-32)35(41-27-31-19-10-5-11-20-31)34(44-38(37)46-39)29-40-26-30-17-8-4-9-18-30/h2,4-15,17-24,34-38H,1,3,16,25-29H2/t34-,35-,36+,37+,38+,39?/m1/s1.
What are the key properties of (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
(3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 622.76 g/mol, XLogP of 7.31, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7S,7aS)-2-pent-4-enoxy-2-phenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 11124991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).