13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C35H37O8P — CID 102136893

IUPAC13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCC(C)[C@@]1(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C35H37O8P/c1-20(2)35(30(27-19-36-33(3,4)38-27)37-32-31(35)39-34(5,6)40-32)43-44-41-25-17-15-21-11-7-9-13-23(21)28(25)29-24-14-10-8-12-22(24)16-18-26(29)42-44/h7-18,20,27,30-32H,19H2,1-6H3/t27-,30-,31+,32-,35-/m1/s1
InChIKeyNTGYURWXJLVXBL-LZYHUGFISA-N
MW616.65 g/mol
LogP8.45
Rot. Bonds4

About 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 102136893) has the molecular formula C35H37O8P and a molecular weight of 616.65 g/mol. Its IUPAC name is 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID102136893
Molecular FormulaC35H37O8P
Molecular Weight616.65 g/mol
Exact Mass616.22
IUPAC Name13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCC(C)[C@@]1(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C35H37O8P/c1-20(2)35(30(27-19-36-33(3,4)38-27)37-32-31(35)39-34(5,6)40-32)43-44-41-25-17-15-21-11-7-9-13-23(21)28(25)29-24-14-10-8-12-22(24)16-18-26(29)42-44/h7-18,20,27,30-32H,19H2,1-6H3/t27-,30-,31+,32-,35-/m1/s1
InChIKeyNTGYURWXJLVXBL-LZYHUGFISA-N
XLogP8.45
TPSA81.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 102136893) is 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is CC(C)[C@@]1(Op2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is NTGYURWXJLVXBL-LZYHUGFISA-N. The full InChI is InChI=1S/C35H37O8P/c1-20(2)35(30(27-19-36-33(3,4)38-27)37-32-31(35)39-34(5,6)40-32)43-44-41-25-17-15-21-11-7-9-13-23(21)28(25)29-24-14-10-8-12-22(24)16-18-26(29)42-44/h7-18,20,27,30-32H,19H2,1-6H3/t27-,30-,31+,32-,35-/m1/s1.
What are the key properties of 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 616.65 g/mol, XLogP of 8.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-propan-2-yl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 102136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).