(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione

C31H44O5 — CID 134940832

IUPAC(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
SMILESC[C@@H]1CCC[C@H]2C[C@H](COCc3ccccc3)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1
InChIInChI=1S/C31H44O5/c1-19-10-9-13-25-15-24(18-34-17-23-11-7-6-8-12-23)21(3)16-31(25)28-30(5,29(33)36-31)27(32)22(4)26(35-28)20(2)14-19/h6-8,11-12,19-22,24-26,28H,9-10,13-18H2,1-5H3/t19-,20-,21+,22+,24-,25+,26-,28-,30+,31+/m1/s1
InChIKeyWBCWOQXGKLWHFT-UCDNEMEBSA-N
MW496.69 g/mol
LogP5.99
Rot. Bonds4

About (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione

(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione (PubChem CID 134940832) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione.

Molecular Properties

Compound Name(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
PubChem CID134940832
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
SMILESC[C@@H]1CCC[C@H]2C[C@H](COCc3ccccc3)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1
InChIInChI=1S/C31H44O5/c1-19-10-9-13-25-15-24(18-34-17-23-11-7-6-8-12-23)21(3)16-31(25)28-30(5,29(33)36-31)27(32)22(4)26(35-28)20(2)14-19/h6-8,11-12,19-22,24-26,28H,9-10,13-18H2,1-5H3/t19-,20-,21+,22+,24-,25+,26-,28-,30+,31+/m1/s1
InChIKeyWBCWOQXGKLWHFT-UCDNEMEBSA-N
XLogP5.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The IUPAC name of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione (CID 134940832) is (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione.
What is the SMILES notation for (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The canonical SMILES for (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione is C[C@@H]1CCC[C@H]2C[C@H](COCc3ccccc3)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1.
What is the InChIKey of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The InChIKey is WBCWOQXGKLWHFT-UCDNEMEBSA-N. The full InChI is InChI=1S/C31H44O5/c1-19-10-9-13-25-15-24(18-34-17-23-11-7-6-8-12-23)21(3)16-31(25)28-30(5,29(33)36-31)27(32)22(4)26(35-28)20(2)14-19/h6-8,11-12,19-22,24-26,28H,9-10,13-18H2,1-5H3/t19-,20-,21+,22+,24-,25+,26-,28-,30+,31+/m1/s1.
What are the key properties of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione has a molecular weight of 496.69 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-4-(phenylmethoxymethyl)-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione is sourced from PubChem (CID 134940832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).